REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m4s_1_B DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 T N 4.668 119.230 114.554 0.014 0.000 2.892 2 T HA 0.569 4.937 4.350 0.030 0.000 0.311 2 T C -2.570 172.140 174.700 0.017 0.000 1.033 2 T CA -0.947 61.162 62.100 0.015 0.000 0.991 2 T CB 1.022 69.898 68.868 0.012 0.000 0.981 2 T HN 0.583 nan 8.240 nan 0.000 0.457 3 P HA 0.070 nan 4.420 nan 0.000 0.263 3 P C -0.581 176.732 177.300 0.021 0.000 1.162 3 P CA 0.127 63.239 63.100 0.020 0.000 0.758 3 P CB 0.433 32.147 31.700 0.024 0.000 0.773 4 S N 2.565 118.276 115.700 0.019 0.000 2.707 4 S HA 0.490 4.978 4.470 0.030 0.000 0.312 4 S C -0.622 173.987 174.600 0.016 0.000 1.116 4 S CA -0.704 57.507 58.200 0.019 0.000 1.078 4 S CB -0.131 63.081 63.200 0.019 0.000 0.997 4 S HN 0.148 nan 8.310 nan 0.000 0.477 5 I N 5.339 125.917 120.570 0.015 0.000 2.392 5 I HA 0.458 4.646 4.170 0.030 0.000 0.295 5 I C 0.162 176.282 176.117 0.006 0.000 0.985 5 I CA -0.716 60.589 61.300 0.008 0.000 1.221 5 I CB 1.652 39.654 38.000 0.004 0.000 1.366 5 I HN 0.502 nan 8.210 nan 0.000 0.467 6 V N 4.583 124.497 119.914 0.001 0.000 2.881 6 V HA 0.638 4.776 4.120 0.030 0.000 0.316 6 V C -0.133 175.954 176.094 -0.012 0.000 1.070 6 V CA -0.787 61.511 62.300 -0.003 0.000 0.976 6 V CB 1.899 33.721 31.823 -0.001 0.000 1.038 6 V HN 0.467 nan 8.190 nan 0.000 0.446 7 I N 3.191 123.749 120.570 -0.020 0.000 2.282 7 I HA 0.408 4.596 4.170 0.030 0.000 0.290 7 I C 1.487 177.584 176.117 -0.033 0.000 1.090 7 I CA -0.085 61.197 61.300 -0.031 0.000 1.231 7 I CB 1.207 39.181 38.000 -0.044 0.000 1.434 7 I HN 0.905 nan 8.210 nan 0.000 0.487 8 A N 4.823 127.631 122.820 -0.021 0.000 1.969 8 A HA -0.021 4.317 4.320 0.030 0.000 0.218 8 A C 1.015 178.590 177.584 -0.014 0.000 1.169 8 A CA 1.482 53.510 52.037 -0.014 0.000 0.635 8 A CB -0.109 18.889 19.000 -0.003 0.000 0.810 8 A HN 0.717 nan 8.150 nan 0.000 0.445 9 S N -3.842 111.852 115.700 -0.010 0.000 2.595 9 S HA 0.718 5.206 4.470 0.030 0.000 0.270 9 S C -0.805 173.817 174.600 0.037 0.000 1.145 9 S CA -0.115 58.097 58.200 0.021 0.000 0.825 9 S CB 0.970 64.202 63.200 0.054 0.000 1.107 9 S HN 1.771 nan 8.310 nan 0.000 0.461 10 A N 0.263 123.157 122.820 0.124 0.000 2.612 10 A HA 1.044 5.382 4.320 0.030 0.000 0.293 10 A C -0.678 177.084 177.584 0.296 0.000 1.075 10 A CA -0.436 51.702 52.037 0.169 0.000 0.680 10 A CB 0.899 19.970 19.000 0.117 0.000 1.279 10 A HN 2.422 nan 8.150 nan 0.000 0.411 11 A N 0.519 123.450 122.820 0.184 0.000 2.612 11 A HA 0.938 5.276 4.320 0.030 0.000 0.293 11 A C -0.724 176.906 177.584 0.076 0.000 1.075 11 A CA -0.275 51.839 52.037 0.129 0.000 0.680 11 A CB 1.337 20.380 19.000 0.073 0.000 1.279 11 A HN 1.892 nan 8.150 nan 0.000 0.411 12 R N -0.487 120.038 120.500 0.042 0.000 2.740 12 R HA 0.765 5.123 4.340 0.030 0.000 0.273 12 R C -0.260 176.047 176.300 0.012 0.000 0.998 12 R CA -0.062 56.049 56.100 0.018 0.000 0.900 12 R CB 1.174 31.487 30.300 0.020 0.000 1.223 12 R HN 0.904 nan 8.270 nan 0.000 0.466 13 T N -0.449 114.102 114.554 -0.005 0.000 2.860 13 T HA 0.474 4.842 4.350 0.030 0.000 0.299 13 T C 0.888 175.629 174.700 0.068 0.000 1.045 13 T CA -0.273 61.849 62.100 0.036 0.000 1.071 13 T CB 0.851 69.670 68.868 -0.082 0.000 0.985 13 T HN 0.801 nan 8.240 nan 0.000 0.537 14 A N 1.415 124.314 122.820 0.131 0.000 2.583 14 A HA 0.414 4.752 4.320 0.030 0.000 0.231 14 A C 0.392 178.070 177.584 0.156 0.000 1.065 14 A CA -0.518 51.580 52.037 0.101 0.000 0.760 14 A CB -0.315 18.750 19.000 0.109 0.000 1.001 14 A HN 0.894 nan 8.150 nan 0.000 0.509 15 V N 2.089 122.033 119.914 0.050 0.000 2.406 15 V HA 0.508 4.646 4.120 0.030 0.000 0.272 15 V C 1.094 177.187 176.094 -0.002 0.000 1.043 15 V CA 0.167 62.501 62.300 0.058 0.000 0.915 15 V CB 0.963 32.787 31.823 0.001 0.000 0.988 15 V HN 1.130 nan 8.190 nan 0.000 0.466 16 G N 3.296 112.090 108.800 -0.010 0.000 2.400 16 G HA2 0.452 4.430 3.960 0.030 0.000 0.301 16 G HA3 0.452 4.430 3.960 0.030 0.000 0.301 16 G C 0.003 174.853 174.900 -0.084 0.000 1.154 16 G CA -0.281 44.683 45.100 -0.226 0.000 0.852 16 G HN 0.646 nan 8.290 nan 0.000 0.511 17 S N 0.157 115.814 115.700 -0.072 0.000 2.593 17 S HA 0.246 4.734 4.470 0.030 0.000 0.269 17 S C -0.036 174.595 174.600 0.051 0.000 1.334 17 S CA -0.405 57.800 58.200 0.010 0.000 1.015 17 S CB 0.683 63.946 63.200 0.104 0.000 0.912 17 S HN 0.423 nan 8.310 nan 0.000 0.541 18 F N 3.458 123.347 119.950 -0.103 0.000 2.612 18 F HA -0.002 4.542 4.527 0.028 0.000 0.389 18 F C 1.149 176.934 175.800 -0.025 0.000 1.055 18 F CA -0.242 57.722 58.000 -0.061 0.000 1.232 18 F CB -0.660 38.310 39.000 -0.050 0.000 1.044 18 F HN 0.619 nan 8.300 nan 0.000 0.560 19 N N 2.837 121.268 118.700 -0.449 0.000 2.710 19 N HA -0.217 4.541 4.740 0.030 0.000 0.249 19 N C 0.442 175.857 175.510 -0.158 0.000 1.059 19 N CA 0.928 53.761 53.050 -0.361 0.000 0.720 19 N CB -1.269 36.931 38.487 -0.479 0.000 0.983 19 N HN 0.824 nan 8.380 nan 0.000 0.544 20 G N -0.248 108.488 108.800 -0.106 0.000 3.345 20 G HA2 0.556 4.534 3.960 0.030 0.000 0.202 20 G HA3 0.556 4.534 3.960 0.030 0.000 0.202 20 G C 1.078 175.901 174.900 -0.128 0.000 1.740 20 G CA 0.477 45.520 45.100 -0.095 0.000 0.806 20 G HN 0.292 nan 8.290 nan 0.000 0.718 21 A N -0.512 122.160 122.820 -0.247 0.000 1.933 21 A HA 0.192 4.530 4.320 0.030 0.000 0.218 21 A C 1.470 178.948 177.584 -0.177 0.000 1.175 21 A CA 1.241 53.085 52.037 -0.322 0.000 0.628 21 A CB -0.420 18.209 19.000 -0.617 0.000 0.814 21 A HN 0.320 nan 8.150 nan 0.000 0.444 22 F N -0.608 119.319 119.950 -0.038 0.000 2.750 22 F HA 0.492 5.040 4.527 0.035 0.000 0.297 22 F C 1.943 177.697 175.800 -0.077 0.000 1.138 22 F CA -0.843 57.114 58.000 -0.070 0.000 1.346 22 F CB -0.964 37.948 39.000 -0.146 0.000 0.965 22 F HN 0.220 nan 8.300 nan 0.000 0.514 23 A N 0.470 123.325 122.820 0.058 0.000 1.948 23 A HA -0.196 4.142 4.320 0.030 0.000 0.220 23 A C 1.726 179.301 177.584 -0.015 0.000 1.177 23 A CA 1.800 53.820 52.037 -0.029 0.000 0.636 23 A CB -0.349 18.611 19.000 -0.066 0.000 0.815 23 A HN 0.377 nan 8.150 nan 0.000 0.449 24 N N -0.344 118.370 118.700 0.022 0.000 2.416 24 N HA 0.087 4.845 4.740 0.030 0.000 0.267 24 N C -1.000 174.523 175.510 0.021 0.000 1.294 24 N CA 0.082 53.140 53.050 0.013 0.000 0.891 24 N CB 0.848 39.342 38.487 0.012 0.000 1.238 24 N HN 0.199 nan 8.380 nan 0.000 0.508 25 T N 2.556 117.123 114.554 0.022 0.000 2.738 25 T HA 0.306 4.674 4.350 0.030 0.000 0.298 25 T C -2.462 172.166 174.700 -0.120 0.000 0.962 25 T CA -1.260 60.815 62.100 -0.042 0.000 0.972 25 T CB 1.662 70.473 68.868 -0.095 0.000 0.928 25 T HN -0.013 nan 8.240 nan 0.000 0.474 26 P HA 0.152 nan 4.420 nan 0.000 0.266 26 P C 0.646 177.796 177.300 -0.250 0.000 1.195 26 P CA -0.183 62.823 63.100 -0.156 0.000 0.768 26 P CB 0.493 32.078 31.700 -0.191 0.000 0.838 27 A N 3.861 126.595 122.820 -0.143 0.000 1.908 27 A HA -0.253 4.085 4.320 0.030 0.000 0.218 27 A C 1.952 179.445 177.584 -0.151 0.000 1.181 27 A CA 1.865 53.809 52.037 -0.155 0.000 0.627 27 A CB -1.736 17.219 19.000 -0.075 0.000 0.818 27 A HN 0.811 nan 8.150 nan 0.000 0.445 28 H N -0.758 118.262 119.070 -0.084 0.000 2.489 28 H HA -0.060 4.512 4.556 0.027 0.000 0.295 28 H C 1.497 176.795 175.328 -0.049 0.000 1.082 28 H CA 1.435 57.445 56.048 -0.063 0.000 1.295 28 H CB -0.363 29.378 29.762 -0.036 0.000 1.380 28 H HN 0.656 nan 8.280 nan 0.000 0.548 29 E N 1.000 120.900 120.200 -0.499 0.000 2.047 29 E HA -0.060 4.308 4.350 0.030 0.000 0.191 29 E C 2.681 179.229 176.600 -0.085 0.000 0.987 29 E CA 0.925 57.188 56.400 -0.227 0.000 0.799 29 E CB 0.102 29.694 29.700 -0.181 0.000 0.752 29 E HN 0.416 nan 8.360 nan 0.000 0.449 30 L N 0.424 121.413 121.223 -0.389 0.000 2.012 30 L HA -0.160 4.199 4.340 0.030 0.000 0.210 30 L C 2.626 179.368 176.870 -0.212 0.000 1.073 30 L CA 1.387 55.914 54.840 -0.521 0.000 0.748 30 L CB -0.873 40.768 42.059 -0.696 0.000 0.891 30 L HN 0.251 nan 8.230 nan 0.000 0.431 31 G N -0.416 108.299 108.800 -0.142 0.000 2.418 31 G HA2 -0.247 3.731 3.960 0.030 0.000 0.217 31 G HA3 -0.247 3.731 3.960 0.030 0.000 0.217 31 G C 1.796 176.685 174.900 -0.018 0.000 1.158 31 G CA 0.833 45.892 45.100 -0.069 0.000 0.771 31 G HN 0.470 nan 8.290 nan 0.000 0.545 32 A N 0.158 122.987 122.820 0.015 0.000 1.948 32 A HA -0.083 4.255 4.320 0.030 0.000 0.220 32 A C 2.511 180.121 177.584 0.043 0.000 1.177 32 A CA 2.576 54.637 52.037 0.040 0.000 0.636 32 A CB -0.983 18.057 19.000 0.066 0.000 0.815 32 A HN 0.315 nan 8.150 nan 0.000 0.449 33 T N -0.365 114.234 114.554 0.075 0.000 2.777 33 T HA -0.104 4.264 4.350 0.030 0.000 0.266 33 T C 2.033 176.765 174.700 0.053 0.000 1.040 33 T CA 1.920 64.076 62.100 0.094 0.000 1.141 33 T CB -0.611 68.406 68.868 0.247 0.000 0.868 33 T HN 0.638 nan 8.240 nan 0.000 0.444 34 V N 0.432 120.361 119.914 0.025 0.000 2.427 34 V HA -0.073 4.065 4.120 0.030 0.000 0.248 34 V C 2.233 178.334 176.094 0.011 0.000 1.051 34 V CA 1.301 63.609 62.300 0.013 0.000 1.048 34 V CB -1.120 30.697 31.823 -0.010 0.000 0.666 34 V HN 0.481 nan 8.190 nan 0.000 0.456 35 I N 1.245 121.816 120.570 0.003 0.000 2.118 35 I HA -0.251 3.937 4.170 0.030 0.000 0.241 35 I C 2.872 178.995 176.117 0.010 0.000 1.070 35 I CA 2.162 63.462 61.300 0.001 0.000 1.327 35 I CB -0.750 37.248 38.000 -0.003 0.000 1.034 35 I HN 0.322 nan 8.210 nan 0.000 0.405 36 S N 0.614 116.323 115.700 0.015 0.000 2.383 36 S HA -0.194 4.294 4.470 0.030 0.000 0.229 36 S C 2.228 176.839 174.600 0.019 0.000 1.030 36 S CA 1.423 59.632 58.200 0.015 0.000 1.002 36 S CB -0.384 62.824 63.200 0.014 0.000 0.829 36 S HN 0.572 nan 8.310 nan 0.000 0.467 37 A N 1.330 124.164 122.820 0.024 0.000 1.898 37 A HA -0.058 4.280 4.320 0.030 0.000 0.216 37 A C 2.446 180.053 177.584 0.039 0.000 1.181 37 A CA 1.692 53.748 52.037 0.031 0.000 0.620 37 A CB -0.996 18.024 19.000 0.034 0.000 0.819 37 A HN 0.555 nan 8.150 nan 0.000 0.442 38 V N -1.881 118.055 119.914 0.037 0.000 2.515 38 V HA -0.154 3.984 4.120 0.030 0.000 0.250 38 V C 2.227 178.340 176.094 0.032 0.000 1.058 38 V CA 1.758 64.083 62.300 0.042 0.000 1.064 38 V CB -0.935 30.908 31.823 0.033 0.000 0.675 38 V HN 0.444 nan 8.190 nan 0.000 0.461 39 L N -0.003 121.233 121.223 0.022 0.000 1.994 39 L HA -0.111 4.247 4.340 0.030 0.000 0.208 39 L C 3.052 179.935 176.870 0.021 0.000 1.071 39 L CA 2.335 57.186 54.840 0.017 0.000 0.745 39 L CB -0.757 41.309 42.059 0.012 0.000 0.892 39 L HN 0.402 nan 8.230 nan 0.000 0.431 40 E N 0.871 121.084 120.200 0.022 0.000 2.077 40 E HA -0.227 4.141 4.350 0.030 0.000 0.193 40 E C 2.282 178.901 176.600 0.030 0.000 0.989 40 E CA 1.373 57.786 56.400 0.022 0.000 0.800 40 E CB 0.045 29.756 29.700 0.019 0.000 0.746 40 E HN 0.381 nan 8.360 nan 0.000 0.452 41 R N -0.214 120.311 120.500 0.042 0.000 2.120 41 R HA -0.067 4.291 4.340 0.030 0.000 0.234 41 R C 2.229 178.560 176.300 0.051 0.000 1.123 41 R CA 1.290 57.425 56.100 0.058 0.000 0.975 41 R CB -0.175 30.180 30.300 0.092 0.000 0.866 41 R HN 0.122 nan 8.270 nan 0.000 0.446 42 A N -0.389 122.455 122.820 0.040 0.000 2.195 42 A HA 0.248 4.586 4.320 0.030 0.000 0.210 42 A C 1.338 178.936 177.584 0.023 0.000 1.165 42 A CA 0.651 52.706 52.037 0.030 0.000 0.806 42 A CB 0.163 19.177 19.000 0.023 0.000 0.847 42 A HN 0.400 nan 8.150 nan 0.000 0.482 43 G N -1.069 107.744 108.800 0.022 0.000 2.182 43 G HA2 -0.137 3.841 3.960 0.030 0.000 0.248 43 G HA3 -0.137 3.841 3.960 0.030 0.000 0.248 43 G C -0.070 174.838 174.900 0.013 0.000 1.042 43 G CA 0.192 45.303 45.100 0.017 0.000 0.775 43 G HN 0.847 nan 8.290 nan 0.000 0.501 44 V N 0.256 120.178 119.914 0.013 0.000 2.513 44 V HA 0.827 4.966 4.120 0.030 0.000 0.299 44 V C 0.749 176.849 176.094 0.010 0.000 1.035 44 V CA -0.384 61.922 62.300 0.010 0.000 0.889 44 V CB 1.768 33.596 31.823 0.009 0.000 0.988 44 V HN 1.134 nan 8.190 nan 0.000 0.440 45 A N 3.304 126.129 122.820 0.008 0.000 2.354 45 A HA 0.687 5.025 4.320 0.030 0.000 0.269 45 A C 1.484 179.072 177.584 0.007 0.000 1.109 45 A CA 0.267 52.308 52.037 0.007 0.000 0.800 45 A CB 0.812 19.816 19.000 0.007 0.000 1.045 45 A HN 1.412 nan 8.150 nan 0.000 0.489 46 A N 2.630 125.453 122.820 0.006 0.000 1.940 46 A HA -0.127 4.211 4.320 0.030 0.000 0.221 46 A C 2.201 179.789 177.584 0.006 0.000 1.190 46 A CA 2.629 54.669 52.037 0.006 0.000 0.647 46 A CB -1.307 17.697 19.000 0.006 0.000 0.821 46 A HN 1.613 nan 8.150 nan 0.000 0.457 47 G N -0.923 107.880 108.800 0.006 0.000 2.501 47 G HA2 -0.152 3.826 3.960 0.030 0.000 0.220 47 G HA3 -0.152 3.826 3.960 0.030 0.000 0.220 47 G C 1.233 176.138 174.900 0.007 0.000 1.114 47 G CA 0.913 46.017 45.100 0.006 0.000 0.757 47 G HN 0.742 nan 8.290 nan 0.000 0.559 48 E N -0.407 119.797 120.200 0.007 0.000 2.478 48 E HA 0.116 4.484 4.350 0.030 0.000 0.194 48 E C 0.184 176.788 176.600 0.007 0.000 1.045 48 E CA -0.391 56.013 56.400 0.007 0.000 0.868 48 E CB 0.612 30.316 29.700 0.007 0.000 0.885 48 E HN 0.193 nan 8.360 nan 0.000 0.505 49 V N 2.334 122.251 119.914 0.006 0.000 2.555 49 V HA -0.029 4.110 4.120 0.030 0.000 0.286 49 V C 0.801 176.901 176.094 0.010 0.000 1.044 49 V CA 0.303 62.605 62.300 0.005 0.000 1.026 49 V CB 1.099 32.923 31.823 0.001 0.000 0.981 49 V HN 0.189 nan 8.190 nan 0.000 0.480 50 N N 2.914 121.622 118.700 0.013 0.000 2.305 50 N HA 0.063 4.821 4.740 0.030 0.000 0.179 50 N C 0.398 175.928 175.510 0.034 0.000 1.019 50 N CA 0.460 53.523 53.050 0.023 0.000 0.869 50 N CB 0.459 38.962 38.487 0.027 0.000 1.000 50 N HN 0.802 nan 8.380 nan 0.000 0.431 51 E N -0.109 120.108 120.200 0.027 0.000 2.372 51 E HA 0.384 4.752 4.350 0.030 0.000 0.279 51 E C -1.882 174.704 176.600 -0.022 0.000 0.946 51 E CA -0.556 55.866 56.400 0.037 0.000 0.769 51 E CB 2.035 31.797 29.700 0.103 0.000 1.230 51 E HN -0.266 nan 8.360 nan 0.000 0.442 52 V N 4.722 124.603 119.914 -0.055 0.000 2.495 52 V HA 0.510 4.649 4.120 0.030 0.000 0.298 52 V C -0.347 175.571 176.094 -0.294 0.000 1.031 52 V CA -0.558 61.665 62.300 -0.128 0.000 0.871 52 V CB 1.486 33.258 31.823 -0.085 0.000 0.988 52 V HN 0.553 nan 8.190 nan 0.000 0.432 53 I N 6.163 126.498 120.570 -0.392 0.000 2.439 53 I HA 0.480 4.668 4.170 0.030 0.000 0.283 53 I C -1.015 174.827 176.117 -0.459 0.000 1.023 53 I CA -0.262 60.618 61.300 -0.700 0.000 1.100 53 I CB 1.513 38.987 38.000 -0.877 0.000 1.238 53 I HN 0.331 nan 8.210 nan 0.000 0.445 54 L N 5.719 126.715 121.223 -0.379 0.000 2.343 54 L HA 0.570 4.928 4.340 0.030 0.000 0.278 54 L C 0.719 177.484 176.870 -0.175 0.000 0.996 54 L CA -0.598 54.106 54.840 -0.226 0.000 0.831 54 L CB 1.854 43.825 42.059 -0.145 0.000 1.232 54 L HN 0.648 nan 8.230 nan 0.000 0.413 55 G N 2.207 110.916 108.800 -0.151 0.000 2.432 55 G HA2 0.336 4.314 3.960 0.030 0.000 0.239 55 G HA3 0.336 4.314 3.960 0.030 0.000 0.239 55 G C -0.637 174.220 174.900 -0.072 0.000 1.291 55 G CA 0.105 45.148 45.100 -0.095 0.000 0.863 55 G HN 0.657 nan 8.290 nan 0.000 0.560 56 Q N 1.432 121.203 119.800 -0.048 0.000 2.520 56 Q HA 0.167 4.525 4.340 0.030 0.000 0.237 56 Q C -0.514 175.471 176.000 -0.026 0.000 0.875 56 Q CA -0.677 55.102 55.803 -0.041 0.000 1.028 56 Q CB 1.441 30.158 28.738 -0.035 0.000 1.534 56 Q HN 0.315 nan 8.270 nan 0.000 0.471 57 V N 4.098 123.992 119.914 -0.034 0.000 2.992 57 V HA 0.089 4.227 4.120 0.030 0.000 0.250 57 V C 0.702 176.783 176.094 -0.021 0.000 1.090 57 V CA 0.850 63.134 62.300 -0.026 0.000 1.101 57 V CB 0.254 32.054 31.823 -0.039 0.000 0.743 57 V HN 0.677 nan 8.190 nan 0.000 0.468 58 L N 2.124 123.333 121.223 -0.023 0.000 2.732 58 L HA 0.310 4.668 4.340 0.030 0.000 0.246 58 L C -1.729 175.139 176.870 -0.003 0.000 1.407 58 L CA -0.644 54.188 54.840 -0.014 0.000 0.861 58 L CB 1.204 43.253 42.059 -0.016 0.000 1.161 58 L HN 0.164 nan 8.230 nan 0.000 0.510 59 P HA 0.052 nan 4.420 nan 0.000 0.255 59 P C 0.656 177.966 177.300 0.017 0.000 1.248 59 P CA 0.095 63.201 63.100 0.011 0.000 0.807 59 P CB 0.407 32.113 31.700 0.010 0.000 1.150 60 A N 0.649 123.478 122.820 0.015 0.000 2.546 60 A HA 0.409 4.747 4.320 0.030 0.000 0.243 60 A C 1.605 179.206 177.584 0.028 0.000 1.063 60 A CA 0.773 52.822 52.037 0.021 0.000 0.757 60 A CB -1.118 17.895 19.000 0.021 0.000 0.991 60 A HN 0.362 nan 8.150 nan 0.000 0.503 61 G N 1.475 110.292 108.800 0.029 0.000 2.184 61 G HA2 -0.331 3.647 3.960 0.030 0.000 0.264 61 G HA3 -0.331 3.647 3.960 0.030 0.000 0.264 61 G C 0.787 175.708 174.900 0.034 0.000 0.975 61 G CA 0.977 46.096 45.100 0.032 0.000 0.642 61 G HN 0.974 nan 8.290 nan 0.000 0.536 62 E N 0.315 120.536 120.200 0.036 0.000 2.427 62 E HA 0.399 4.767 4.350 0.030 0.000 0.196 62 E C 1.465 178.076 176.600 0.019 0.000 1.028 62 E CA 1.250 57.681 56.400 0.051 0.000 0.864 62 E CB -0.138 29.604 29.700 0.070 0.000 0.813 62 E HN 1.803 nan 8.360 nan 0.000 0.514 63 G N 0.468 109.271 108.800 0.005 0.000 2.592 63 G HA2 -0.249 3.729 3.960 0.030 0.000 0.684 63 G HA3 -0.249 3.729 3.960 0.030 0.000 0.684 63 G C -0.993 173.892 174.900 -0.026 0.000 1.291 63 G CA -0.477 44.614 45.100 -0.014 0.000 0.891 63 G HN 0.221 nan 8.290 nan 0.000 0.544 64 Q N 0.300 120.083 119.800 -0.029 0.000 2.262 64 Q HA 0.152 4.510 4.340 0.030 0.000 0.298 64 Q C 1.050 177.030 176.000 -0.033 0.000 1.083 64 Q CA 0.850 56.639 55.803 -0.023 0.000 0.962 64 Q CB 0.112 28.837 28.738 -0.022 0.000 1.104 64 Q HN 0.942 nan 8.270 nan 0.000 0.376 65 N N 3.986 122.679 118.700 -0.012 0.000 2.652 65 N HA -0.177 4.581 4.740 0.030 0.000 0.281 65 N C -2.332 173.158 175.510 -0.033 0.000 1.084 65 N CA 0.023 53.072 53.050 -0.001 0.000 0.775 65 N CB -0.084 38.415 38.487 0.019 0.000 0.923 65 N HN 0.415 nan 8.380 nan 0.000 0.558 66 P HA -0.192 nan 4.420 nan 0.000 0.217 66 P C 1.160 178.441 177.300 -0.032 0.000 1.148 66 P CA 2.165 65.230 63.100 -0.059 0.000 0.834 66 P CB -0.035 31.669 31.700 0.006 0.000 0.783 67 A N -0.268 122.539 122.820 -0.021 0.000 1.883 67 A HA -0.259 4.079 4.320 0.030 0.000 0.217 67 A C 2.401 179.970 177.584 -0.026 0.000 1.186 67 A CA 2.165 54.182 52.037 -0.032 0.000 0.624 67 A CB -1.113 17.856 19.000 -0.051 0.000 0.822 67 A HN 0.026 nan 8.150 nan 0.000 0.444 68 R N 0.060 120.551 120.500 -0.016 0.000 2.081 68 R HA -0.135 4.223 4.340 0.030 0.000 0.235 68 R C 2.261 178.536 176.300 -0.043 0.000 1.131 68 R CA 2.140 58.230 56.100 -0.016 0.000 0.960 68 R CB -0.738 29.559 30.300 -0.005 0.000 0.856 68 R HN 0.716 nan 8.270 nan 0.000 0.436 69 Q N -0.541 119.201 119.800 -0.097 0.000 2.077 69 Q HA -0.192 4.166 4.340 0.030 0.000 0.206 69 Q C 2.115 178.093 176.000 -0.037 0.000 0.989 69 Q CA 2.036 57.734 55.803 -0.175 0.000 0.853 69 Q CB -0.341 28.069 28.738 -0.547 0.000 0.907 69 Q HN 0.483 nan 8.270 nan 0.000 0.418 70 A N 1.072 123.908 122.820 0.028 0.000 1.877 70 A HA -0.112 4.227 4.320 0.030 0.000 0.216 70 A C 2.322 179.930 177.584 0.040 0.000 1.186 70 A CA 1.640 53.728 52.037 0.086 0.000 0.620 70 A CB -0.818 18.217 19.000 0.058 0.000 0.822 70 A HN 0.411 nan 8.150 nan 0.000 0.443 71 A N -0.850 121.976 122.820 0.010 0.000 1.877 71 A HA -0.106 4.232 4.320 0.030 0.000 0.216 71 A C 2.209 179.799 177.584 0.009 0.000 1.186 71 A CA 1.943 53.982 52.037 0.003 0.000 0.620 71 A CB -0.488 18.508 19.000 -0.006 0.000 0.822 71 A HN 0.425 nan 8.150 nan 0.000 0.443 72 M N -0.513 119.091 119.600 0.007 0.000 2.117 72 M HA -0.129 4.369 4.480 0.030 0.000 0.262 72 M C 2.122 178.433 176.300 0.019 0.000 1.065 72 M CA 1.996 57.301 55.300 0.008 0.000 1.114 72 M CB -1.083 31.516 32.600 -0.002 0.000 1.361 72 M HN 0.562 nan 8.290 nan 0.000 0.408 73 K N 0.571 120.993 120.400 0.036 0.000 2.063 73 K HA -0.108 4.230 4.320 0.030 0.000 0.208 73 K C 1.625 178.246 176.600 0.034 0.000 1.048 73 K CA 1.697 58.014 56.287 0.050 0.000 0.928 73 K CB -0.103 32.457 32.500 0.101 0.000 0.713 73 K HN 0.263 nan 8.250 nan 0.000 0.442 74 A N -0.251 122.587 122.820 0.030 0.000 2.235 74 A HA 0.211 4.549 4.320 0.030 0.000 0.208 74 A C 1.319 178.911 177.584 0.013 0.000 1.172 74 A CA 0.773 52.822 52.037 0.020 0.000 0.786 74 A CB -0.583 18.428 19.000 0.017 0.000 0.804 74 A HN 0.608 nan 8.150 nan 0.000 0.479 75 G N -1.515 107.292 108.800 0.012 0.000 2.159 75 G HA2 -0.221 3.758 3.960 0.030 0.000 0.256 75 G HA3 -0.221 3.758 3.960 0.030 0.000 0.256 75 G C 0.249 175.153 174.900 0.007 0.000 0.977 75 G CA 0.151 45.256 45.100 0.009 0.000 0.652 75 G HN 0.768 nan 8.290 nan 0.000 0.531 76 V N 3.222 123.140 119.914 0.007 0.000 2.585 76 V HA 0.295 4.433 4.120 0.030 0.000 0.296 76 V C -0.792 175.307 176.094 0.007 0.000 1.035 76 V CA -0.642 61.662 62.300 0.006 0.000 1.084 76 V CB 0.889 32.714 31.823 0.004 0.000 0.953 76 V HN 0.296 nan 8.190 nan 0.000 0.483 77 P HA 0.033 nan 4.420 nan 0.000 0.269 77 P C 0.674 177.980 177.300 0.008 0.000 1.209 77 P CA -0.235 62.869 63.100 0.007 0.000 0.776 77 P CB 0.474 32.179 31.700 0.008 0.000 0.876 78 Q N 1.457 121.261 119.800 0.007 0.000 2.268 78 Q HA -0.248 4.110 4.340 0.030 0.000 0.210 78 Q C 0.655 176.661 176.000 0.010 0.000 0.988 78 Q CA 1.926 57.733 55.803 0.008 0.000 0.883 78 Q CB -0.505 28.236 28.738 0.005 0.000 0.911 78 Q HN 0.408 nan 8.270 nan 0.000 0.430 79 E N 1.270 121.476 120.200 0.010 0.000 2.285 79 E HA 0.143 4.512 4.350 0.030 0.000 0.194 79 E C 0.727 177.337 176.600 0.017 0.000 0.997 79 E CA 0.667 57.074 56.400 0.012 0.000 0.845 79 E CB -0.013 29.692 29.700 0.010 0.000 0.782 79 E HN 0.539 nan 8.360 nan 0.000 0.491 80 A N 0.796 123.627 122.820 0.018 0.000 2.364 80 A HA 0.389 4.727 4.320 0.030 0.000 0.258 80 A C 0.698 178.304 177.584 0.037 0.000 1.131 80 A CA 0.349 52.401 52.037 0.026 0.000 0.800 80 A CB 0.037 19.050 19.000 0.021 0.000 1.086 80 A HN 0.212 nan 8.150 nan 0.000 0.508 81 T N -3.428 111.160 114.554 0.057 0.000 2.887 81 T HA 0.828 5.196 4.350 0.030 0.000 0.292 81 T C -0.557 174.208 174.700 0.109 0.000 1.087 81 T CA -0.125 62.028 62.100 0.087 0.000 1.009 81 T CB 1.703 70.639 68.868 0.113 0.000 1.203 81 T HN 2.211 nan 8.240 nan 0.000 0.518 82 A N 0.853 123.767 122.820 0.157 0.000 2.594 82 A HA 0.773 5.111 4.320 0.030 0.000 0.296 82 A C -1.917 175.824 177.584 0.261 0.000 1.061 82 A CA -1.072 51.040 52.037 0.125 0.000 0.689 82 A CB 1.332 20.349 19.000 0.028 0.000 1.280 82 A HN 1.299 nan 8.150 nan 0.000 0.406 83 W N 0.826 122.113 121.300 -0.022 0.000 3.248 83 W HA 0.694 5.379 4.660 0.042 0.000 0.311 83 W C -0.357 176.147 176.519 -0.024 0.000 1.258 83 W CA -0.742 56.590 57.345 -0.023 0.000 1.191 83 W CB 0.900 30.347 29.460 -0.022 0.000 1.389 83 W HN 1.298 nan 8.180 nan 0.000 0.561 84 G N 1.406 110.318 108.800 0.187 0.000 2.471 84 G HA2 0.796 4.774 3.960 0.030 0.000 0.332 84 G HA3 0.796 4.774 3.960 0.030 0.000 0.332 84 G C -1.080 173.930 174.900 0.184 0.000 1.176 84 G CA -0.972 44.161 45.100 0.056 0.000 0.949 84 G HN 0.576 nan 8.290 nan 0.000 0.488 85 M N -0.604 119.035 119.600 0.065 0.000 2.664 85 M HA 0.657 5.155 4.480 0.030 0.000 0.279 85 M C -1.274 175.058 176.300 0.052 0.000 1.275 85 M CA -1.284 54.093 55.300 0.128 0.000 0.829 85 M CB 2.196 34.913 32.600 0.195 0.000 1.727 85 M HN 0.331 nan 8.290 nan 0.000 0.459 86 N N 0.686 119.425 118.700 0.064 0.000 2.581 86 N HA 0.305 5.063 4.740 0.030 0.000 0.279 86 N C -1.873 173.665 175.510 0.047 0.000 1.124 86 N CA -0.101 52.971 53.050 0.038 0.000 0.833 86 N CB 1.496 40.000 38.487 0.029 0.000 1.338 86 N HN 0.900 nan 8.380 nan 0.000 0.533 87 Q N 5.300 125.125 119.800 0.043 0.000 2.490 87 Q HA 0.360 4.718 4.340 0.030 0.000 0.397 87 Q C -0.216 175.815 176.000 0.051 0.000 0.937 87 Q CA -0.408 55.429 55.803 0.056 0.000 1.108 87 Q CB -0.048 28.732 28.738 0.070 0.000 1.336 87 Q HN 0.726 nan 8.270 nan 0.000 0.410 91 S N 0.785 116.498 115.700 0.022 0.000 2.365 91 S HA -0.074 4.414 4.470 0.030 0.000 0.225 91 S C 2.446 177.022 174.600 -0.040 0.000 1.039 91 S CA 2.024 60.218 58.200 -0.010 0.000 1.033 91 S CB -0.415 62.772 63.200 -0.021 0.000 0.887 91 S HN 0.668 nan 8.310 nan 0.000 0.447 92 G N 0.720 109.500 108.800 -0.034 0.000 2.421 92 G HA2 -0.090 3.888 3.960 0.030 0.000 0.217 92 G HA3 -0.090 3.888 3.960 0.030 0.000 0.217 92 G C 1.355 176.226 174.900 -0.048 0.000 1.143 92 G CA 0.536 45.606 45.100 -0.050 0.000 0.784 92 G HN 0.393 nan 8.290 nan 0.000 0.541 93 L N 0.362 121.573 121.223 -0.020 0.000 2.095 93 L HA 0.281 4.639 4.340 0.030 0.000 0.204 93 L C 2.656 179.482 176.870 -0.074 0.000 1.080 93 L CA 1.367 56.193 54.840 -0.022 0.000 0.759 93 L CB -0.467 41.610 42.059 0.030 0.000 0.914 93 L HN 0.152 nan 8.230 nan 0.000 0.439 94 R N 0.344 120.804 120.500 -0.067 0.000 2.105 94 R HA -0.091 4.267 4.340 0.030 0.000 0.239 94 R C 2.091 178.267 176.300 -0.207 0.000 1.135 94 R CA 1.679 57.697 56.100 -0.137 0.000 0.967 94 R CB -0.883 29.386 30.300 -0.052 0.000 0.861 94 R HN 0.451 nan 8.270 nan 0.000 0.442 95 A N -0.375 122.343 122.820 -0.170 0.000 1.933 95 A HA -0.084 4.255 4.320 0.030 0.000 0.218 95 A C 2.302 179.750 177.584 -0.226 0.000 1.175 95 A CA 1.661 53.563 52.037 -0.225 0.000 0.628 95 A CB -0.619 18.239 19.000 -0.237 0.000 0.814 95 A HN 0.181 nan 8.150 nan 0.000 0.444 96 V N -0.077 119.725 119.914 -0.187 0.000 2.295 96 V HA -0.277 3.861 4.120 0.030 0.000 0.246 96 V C 3.062 179.020 176.094 -0.227 0.000 1.049 96 V CA 1.988 64.186 62.300 -0.169 0.000 1.024 96 V CB -1.332 30.422 31.823 -0.114 0.000 0.648 96 V HN 0.618 nan 8.190 nan 0.000 0.447 97 A N -0.252 122.353 122.820 -0.358 0.000 1.908 97 A HA -0.181 4.157 4.320 0.030 0.000 0.218 97 A C 2.227 179.509 177.584 -0.503 0.000 1.181 97 A CA 1.951 53.600 52.037 -0.645 0.000 0.627 97 A CB -0.571 17.562 19.000 -1.445 0.000 0.818 97 A HN 0.512 nan 8.150 nan 0.000 0.445 98 L N -0.822 120.183 121.223 -0.363 0.000 2.093 98 L HA -0.091 4.267 4.340 0.030 0.000 0.208 98 L C 2.838 179.667 176.870 -0.067 0.000 1.085 98 L CA 0.939 55.687 54.840 -0.155 0.000 0.755 98 L CB -0.761 41.280 42.059 -0.029 0.000 0.904 98 L HN 0.493 nan 8.230 nan 0.000 0.435 99 G N -0.206 108.523 108.800 -0.117 0.000 2.446 99 G HA2 -0.322 3.656 3.960 0.030 0.000 0.217 99 G HA3 -0.322 3.656 3.960 0.030 0.000 0.217 99 G C 1.604 176.471 174.900 -0.056 0.000 1.168 99 G CA 0.787 45.841 45.100 -0.078 0.000 0.771 99 G HN 0.203 nan 8.290 nan 0.000 0.551 100 M N 0.487 120.033 119.600 -0.089 0.000 2.149 100 M HA -0.122 4.376 4.480 0.030 0.000 0.261 100 M C 2.428 178.713 176.300 -0.025 0.000 1.064 100 M CA 1.766 57.031 55.300 -0.059 0.000 1.102 100 M CB -0.662 31.889 32.600 -0.081 0.000 1.369 100 M HN 0.353 nan 8.290 nan 0.000 0.408 101 Q N -0.422 119.357 119.800 -0.034 0.000 2.224 101 Q HA -0.172 4.186 4.340 0.030 0.000 0.203 101 Q C 2.011 178.030 176.000 0.031 0.000 0.970 101 Q CA 1.141 56.952 55.803 0.013 0.000 0.865 101 Q CB -0.055 28.694 28.738 0.019 0.000 0.922 101 Q HN 0.562 nan 8.270 nan 0.000 0.445 102 Q N 0.445 120.267 119.800 0.036 0.000 2.084 102 Q HA -0.126 4.232 4.340 0.030 0.000 0.202 102 Q C 2.042 178.062 176.000 0.033 0.000 0.978 102 Q CA 1.309 57.142 55.803 0.050 0.000 0.844 102 Q CB -0.211 28.572 28.738 0.074 0.000 0.898 102 Q HN 0.478 nan 8.270 nan 0.000 0.426 103 I N 0.349 120.932 120.570 0.022 0.000 2.333 103 I HA -0.166 4.022 4.170 0.030 0.000 0.246 103 I C 2.322 178.451 176.117 0.020 0.000 1.106 103 I CA 0.813 62.124 61.300 0.017 0.000 1.411 103 I CB -0.495 37.511 38.000 0.009 0.000 1.082 103 I HN 0.038 nan 8.210 nan 0.000 0.420 104 A N 0.958 123.791 122.820 0.022 0.000 1.917 104 A HA -0.244 4.094 4.320 0.030 0.000 0.219 104 A C 2.276 179.876 177.584 0.028 0.000 1.182 104 A CA 2.535 54.589 52.037 0.028 0.000 0.633 104 A CB -1.231 17.793 19.000 0.039 0.000 0.819 104 A HN 0.535 nan 8.150 nan 0.000 0.448 105 T N -4.241 110.330 114.554 0.029 0.000 3.144 105 T HA 0.414 4.783 4.350 0.030 0.000 0.249 105 T C 1.266 175.977 174.700 0.020 0.000 1.089 105 T CA 0.973 63.088 62.100 0.025 0.000 0.989 105 T CB -0.123 68.761 68.868 0.027 0.000 0.992 105 T HN 1.754 nan 8.240 nan 0.000 0.540 106 G N 1.687 110.498 108.800 0.020 0.000 2.155 106 G HA2 -0.250 3.728 3.960 0.030 0.000 0.257 106 G HA3 -0.250 3.728 3.960 0.030 0.000 0.257 106 G C 0.502 175.412 174.900 0.016 0.000 0.983 106 G CA 0.315 45.425 45.100 0.016 0.000 0.676 106 G HN 0.560 nan 8.290 nan 0.000 0.528 107 D N 0.158 120.570 120.400 0.020 0.000 2.323 107 D HA 0.400 5.058 4.640 0.030 0.000 0.209 107 D C 1.342 177.657 176.300 0.026 0.000 0.973 107 D CA 1.476 55.489 54.000 0.021 0.000 0.874 107 D CB 0.390 41.204 40.800 0.023 0.000 0.930 107 D HN 1.005 nan 8.370 nan 0.000 0.521 108 A N -0.803 122.033 122.820 0.027 0.000 2.606 108 A HA 0.507 4.845 4.320 0.030 0.000 0.293 108 A C 0.320 177.915 177.584 0.019 0.000 1.082 108 A CA -0.435 51.618 52.037 0.026 0.000 0.685 108 A CB 1.640 20.662 19.000 0.037 0.000 1.284 108 A HN -0.139 nan 8.150 nan 0.000 0.408 109 S N -0.407 115.302 115.700 0.016 0.000 2.545 109 S HA 0.415 4.903 4.470 0.030 0.000 0.232 109 S C 0.248 174.853 174.600 0.008 0.000 1.070 109 S CA 0.558 58.765 58.200 0.011 0.000 0.923 109 S CB -0.047 63.160 63.200 0.011 0.000 0.806 109 S HN 0.518 nan 8.310 nan 0.000 0.506 110 I N 2.273 122.847 120.570 0.008 0.000 2.512 110 I HA 0.403 4.591 4.170 0.030 0.000 0.287 110 I C -1.504 174.612 176.117 -0.001 0.000 1.069 110 I CA -0.399 60.902 61.300 0.003 0.000 1.056 110 I CB 1.958 39.960 38.000 0.003 0.000 1.229 110 I HN 0.052 nan 8.210 nan 0.000 0.429 111 I N 6.750 127.313 120.570 -0.011 0.000 2.465 111 I HA 0.391 4.579 4.170 0.030 0.000 0.291 111 I C -0.201 175.892 176.117 -0.040 0.000 1.014 111 I CA -0.821 60.464 61.300 -0.024 0.000 1.093 111 I CB 2.290 40.273 38.000 -0.029 0.000 1.267 111 I HN 0.102 nan 8.210 nan 0.000 0.431 112 V N 5.354 125.236 119.914 -0.053 0.000 2.383 112 V HA 0.727 4.865 4.120 0.030 0.000 0.275 112 V C 0.329 176.357 176.094 -0.109 0.000 1.036 112 V CA -0.443 61.819 62.300 -0.064 0.000 0.889 112 V CB 1.352 33.147 31.823 -0.046 0.000 0.985 112 V HN 0.874 nan 8.190 nan 0.000 0.459 113 A N 3.686 126.441 122.820 -0.108 0.000 2.374 113 A HA 1.006 5.344 4.320 0.030 0.000 0.305 113 A C 0.194 177.705 177.584 -0.122 0.000 1.053 113 A CA 0.226 52.172 52.037 -0.152 0.000 0.726 113 A CB 1.960 20.862 19.000 -0.164 0.000 1.229 113 A HN 1.207 nan 8.150 nan 0.000 0.431 114 G N 0.217 108.933 108.800 -0.140 0.000 2.725 114 G HA2 0.699 4.677 3.960 0.030 0.000 0.098 114 G HA3 0.699 4.677 3.960 0.030 0.000 0.098 114 G C -0.122 174.711 174.900 -0.113 0.000 1.188 114 G CA 0.518 45.556 45.100 -0.103 0.000 1.237 114 G HN 1.972 nan 8.290 nan 0.000 0.596 115 G N -0.541 108.205 108.800 -0.091 0.000 2.646 115 G HA2 0.728 4.706 3.960 0.030 0.000 0.291 115 G HA3 0.728 4.706 3.960 0.030 0.000 0.291 115 G C -0.855 173.993 174.900 -0.087 0.000 1.445 115 G CA 0.041 45.087 45.100 -0.090 0.000 0.814 115 G HN 1.460 nan 8.290 nan 0.000 0.495 116 M N -0.432 119.115 119.600 -0.088 0.000 2.470 116 M HA 0.925 5.423 4.480 0.030 0.000 0.285 116 M C -1.679 174.566 176.300 -0.091 0.000 1.213 116 M CA -0.943 54.298 55.300 -0.098 0.000 0.901 116 M CB 2.809 35.352 32.600 -0.096 0.000 1.718 116 M HN 0.493 nan 8.290 nan 0.000 0.469 117 E N 0.775 120.913 120.200 -0.103 0.000 2.381 117 E HA 0.505 4.873 4.350 0.030 0.000 0.286 117 E C -1.995 174.560 176.600 -0.077 0.000 0.960 117 E CA -0.203 56.146 56.400 -0.085 0.000 0.793 117 E CB 2.461 32.103 29.700 -0.097 0.000 1.225 117 E HN 0.745 nan 8.360 nan 0.000 0.420 118 S N 5.100 120.771 115.700 -0.048 0.000 2.542 118 S HA 0.291 4.779 4.470 0.030 0.000 0.245 118 S C 0.654 175.271 174.600 0.029 0.000 1.325 118 S CA -0.409 57.782 58.200 -0.016 0.000 1.176 118 S CB 0.184 63.361 63.200 -0.038 0.000 1.045 118 S HN 0.705 nan 8.310 nan 0.000 0.481 119 M N 2.097 121.737 119.600 0.067 0.000 2.175 119 M HA -0.062 4.436 4.480 0.030 0.000 0.264 119 M C 2.285 178.762 176.300 0.296 0.000 1.063 119 M CA 1.267 56.652 55.300 0.142 0.000 1.119 119 M CB -0.534 32.129 32.600 0.106 0.000 1.377 119 M HN 0.604 nan 8.290 nan 0.000 0.415 120 S N 0.539 116.377 115.700 0.229 0.000 2.365 120 S HA -0.121 4.367 4.470 0.030 0.000 0.225 120 S C 1.758 176.347 174.600 -0.018 0.000 1.039 120 S CA 1.294 59.475 58.200 -0.030 0.000 1.033 120 S CB -0.204 62.921 63.200 -0.124 0.000 0.887 120 S HN 0.436 nan 8.310 nan 0.000 0.447 121 M N 0.929 120.537 119.600 0.014 0.000 2.659 121 M HA 0.241 4.740 4.480 0.030 0.000 0.243 121 M C 0.775 177.096 176.300 0.034 0.000 1.111 121 M CA -0.067 55.242 55.300 0.014 0.000 1.070 121 M CB -1.492 31.112 32.600 0.006 0.000 1.525 121 M HN 0.179 nan 8.290 nan 0.000 0.517 122 A N 3.214 126.066 122.820 0.052 0.000 2.488 122 A HA 0.393 4.731 4.320 0.030 0.000 0.249 122 A C -1.985 175.618 177.584 0.031 0.000 1.083 122 A CA -0.820 51.240 52.037 0.038 0.000 0.768 122 A CB -0.545 18.476 19.000 0.035 0.000 1.017 122 A HN 0.149 nan 8.150 nan 0.000 0.496 123 P HA 0.395 nan 4.420 nan 0.000 0.280 123 P C -0.874 176.432 177.300 0.010 0.000 1.272 123 P CA -0.353 62.783 63.100 0.062 0.000 0.819 123 P CB 0.695 32.438 31.700 0.072 0.000 1.122 124 H N -1.249 117.855 119.070 0.057 0.000 2.472 124 H HA 0.468 5.042 4.556 0.030 0.000 0.335 124 H C 0.292 175.661 175.328 0.067 0.000 1.136 124 H CA 0.096 56.182 56.048 0.062 0.000 1.264 124 H CB 0.545 30.341 29.762 0.057 0.000 1.486 124 H HN 0.621 nan 8.280 nan 0.000 0.517 125 C N 0.879 120.291 119.300 0.186 0.000 3.154 125 C HA 1.004 5.482 4.460 0.030 0.000 0.312 125 C C -0.759 174.338 174.990 0.178 0.000 1.349 125 C CA -0.587 58.521 59.018 0.149 0.000 1.518 125 C CB 0.878 28.677 27.740 0.099 0.000 1.934 125 C HN 1.005 nan 8.230 nan 0.000 0.462 126 A N -0.050 122.868 122.820 0.165 0.000 2.604 126 A HA 0.644 4.982 4.320 0.030 0.000 0.295 126 A C -1.223 176.425 177.584 0.106 0.000 1.067 126 A CA -0.285 51.855 52.037 0.172 0.000 0.683 126 A CB 0.669 19.845 19.000 0.293 0.000 1.281 126 A HN 1.301 nan 8.150 nan 0.000 0.407 127 H N 2.389 121.454 119.070 -0.008 0.000 2.944 127 H HA 0.428 5.001 4.556 0.030 0.000 0.278 127 H C -0.533 174.719 175.328 -0.126 0.000 1.083 127 H CA 0.288 56.307 56.048 -0.049 0.000 1.479 127 H CB 0.519 30.258 29.762 -0.039 0.000 1.486 127 H HN 0.515 nan 8.280 nan 0.000 0.493 128 L N 5.061 125.990 121.223 -0.491 0.000 3.016 128 L HA 0.199 4.557 4.340 0.030 0.000 0.267 128 L C 2.243 178.847 176.870 -0.443 0.000 1.182 128 L CA -0.121 54.446 54.840 -0.456 0.000 0.997 128 L CB 0.269 42.163 42.059 -0.276 0.000 1.354 128 L HN 0.550 nan 8.230 nan 0.000 0.569 129 R N 0.533 120.665 120.500 -0.613 0.000 2.073 129 R HA -0.023 4.335 4.340 0.030 0.000 0.229 129 R C 2.135 178.300 176.300 -0.225 0.000 1.120 129 R CA 1.415 57.321 56.100 -0.323 0.000 0.967 129 R CB -0.331 29.853 30.300 -0.193 0.000 0.862 129 R HN 0.338 nan 8.270 nan 0.000 0.436 130 G N 0.327 108.975 108.800 -0.253 0.000 2.679 130 G HA2 0.180 4.158 3.960 0.030 0.000 0.212 130 G HA3 0.180 4.158 3.960 0.030 0.000 0.212 130 G C 0.518 175.342 174.900 -0.127 0.000 1.137 130 G CA 0.418 45.449 45.100 -0.114 0.000 0.787 130 G HN 0.582 nan 8.290 nan 0.000 0.534 131 G N -1.544 107.140 108.800 -0.194 0.000 2.846 131 G HA2 -0.029 3.949 3.960 0.030 0.000 0.660 131 G HA3 -0.029 3.949 3.960 0.030 0.000 0.660 131 G C -0.561 174.238 174.900 -0.169 0.000 1.464 131 G CA -0.354 44.642 45.100 -0.173 0.000 0.891 131 G HN 0.883 nan 8.290 nan 0.000 0.552 132 V N 2.770 122.586 119.914 -0.163 0.000 2.305 132 V HA 0.311 4.449 4.120 0.030 0.000 0.275 132 V C 1.267 177.339 176.094 -0.036 0.000 1.020 132 V CA -0.581 61.645 62.300 -0.123 0.000 0.811 132 V CB 1.270 32.970 31.823 -0.205 0.000 1.031 132 V HN 0.783 nan 8.190 nan 0.000 0.439 133 K N 3.208 123.596 120.400 -0.020 0.000 2.147 133 K HA 0.066 4.404 4.320 0.030 0.000 0.205 133 K C 0.432 177.042 176.600 0.015 0.000 1.049 133 K CA 1.291 57.576 56.287 -0.004 0.000 0.936 133 K CB 0.136 32.635 32.500 -0.002 0.000 0.722 133 K HN 0.736 nan 8.250 nan 0.000 0.446 134 M N -2.189 117.429 119.600 0.030 0.000 2.484 134 M HA 0.361 4.859 4.480 0.030 0.000 0.292 134 M C -1.381 174.956 176.300 0.062 0.000 1.123 134 M CA 0.264 55.590 55.300 0.043 0.000 0.910 134 M CB 2.013 34.631 32.600 0.030 0.000 1.782 134 M HN 0.244 nan 8.290 nan 0.000 0.512 135 G N 2.305 111.148 108.800 0.072 0.000 2.699 135 G HA2 -0.018 3.960 3.960 0.030 0.000 0.686 135 G HA3 -0.018 3.960 3.960 0.030 0.000 0.686 135 G C -1.552 173.421 174.900 0.122 0.000 1.301 135 G CA -0.418 44.729 45.100 0.077 0.000 0.816 135 G HN 0.955 nan 8.290 nan 0.000 0.595 136 D N -0.338 120.116 120.400 0.089 0.000 2.368 136 D HA 0.580 5.238 4.640 0.030 0.000 0.240 136 D C 0.578 176.980 176.300 0.169 0.000 1.169 136 D CA 1.177 55.218 54.000 0.069 0.000 0.906 136 D CB 0.542 41.341 40.800 -0.002 0.000 1.187 136 D HN 0.806 nan 8.370 nan 0.000 0.435 137 F N -2.429 117.533 119.950 0.020 0.000 2.613 137 F HA 0.522 5.067 4.527 0.030 0.000 0.310 137 F C -0.714 175.106 175.800 0.032 0.000 1.085 137 F CA -1.286 56.730 58.000 0.027 0.000 0.945 137 F CB 1.278 40.293 39.000 0.025 0.000 1.298 137 F HN -0.093 nan 8.300 nan 0.000 0.455 138 K N 3.352 123.830 120.400 0.130 0.000 2.205 138 K HA 0.408 4.746 4.320 0.030 0.000 0.279 138 K C -0.568 176.110 176.600 0.129 0.000 1.027 138 K CA -0.802 55.507 56.287 0.038 0.000 0.932 138 K CB 1.154 33.705 32.500 0.085 0.000 1.032 138 K HN 0.570 nan 8.250 nan 0.000 0.466 139 M N 3.990 123.611 119.600 0.034 0.000 2.143 139 M HA 0.195 4.693 4.480 0.030 0.000 0.348 139 M C -0.257 176.172 176.300 0.215 0.000 1.375 139 M CA -0.453 54.936 55.300 0.149 0.000 1.124 139 M CB 0.204 32.849 32.600 0.075 0.000 1.669 139 M HN 0.366 nan 8.290 nan 0.000 0.469 140 I N 2.990 123.682 120.570 0.204 0.000 2.371 140 I HA 0.094 4.282 4.170 0.030 0.000 0.290 140 I C 0.584 176.738 176.117 0.062 0.000 1.028 140 I CA -0.510 60.876 61.300 0.143 0.000 1.345 140 I CB 0.544 38.604 38.000 0.100 0.000 1.407 140 I HN 0.491 nan 8.210 nan 0.000 0.501 141 D N 5.260 125.628 120.400 -0.053 0.000 2.342 141 D HA -0.010 4.648 4.640 0.030 0.000 0.260 141 D C 1.422 177.631 176.300 -0.152 0.000 1.278 141 D CA 0.094 53.887 54.000 -0.345 0.000 0.910 141 D CB 0.974 41.628 40.800 -0.245 0.000 1.079 141 D HN 0.700 nan 8.370 nan 0.000 0.496 142 T N 1.408 115.881 114.554 -0.134 0.000 2.833 142 T HA -0.241 4.127 4.350 0.030 0.000 0.269 142 T C 2.046 176.717 174.700 -0.047 0.000 1.054 142 T CA 0.785 62.851 62.100 -0.056 0.000 1.135 142 T CB -0.183 68.668 68.868 -0.029 0.000 0.869 142 T HN 0.479 nan 8.240 nan 0.000 0.466 143 M N 0.467 120.036 119.600 -0.052 0.000 2.073 143 M HA -0.100 4.398 4.480 0.030 0.000 0.258 143 M C 1.908 178.189 176.300 -0.032 0.000 1.070 143 M CA 1.946 57.227 55.300 -0.032 0.000 1.103 143 M CB -0.277 32.320 32.600 -0.005 0.000 1.321 143 M HN 0.184 nan 8.290 nan 0.000 0.405 144 I N 0.428 120.987 120.570 -0.018 0.000 2.202 144 I HA -0.224 3.964 4.170 0.030 0.000 0.242 144 I C 2.392 178.508 176.117 -0.002 0.000 1.091 144 I CA 1.468 62.778 61.300 0.018 0.000 1.368 144 I CB -1.514 36.526 38.000 0.066 0.000 1.058 144 I HN 0.333 nan 8.210 nan 0.000 0.410 145 K N 1.461 121.855 120.400 -0.010 0.000 2.007 145 K HA -0.137 4.201 4.320 0.030 0.000 0.206 145 K C 1.491 178.067 176.600 -0.041 0.000 1.047 145 K CA 1.697 57.973 56.287 -0.018 0.000 0.937 145 K CB -0.159 32.336 32.500 -0.009 0.000 0.718 145 K HN 0.179 nan 8.250 nan 0.000 0.438 146 D N -1.219 119.158 120.400 -0.039 0.000 2.305 146 D HA 0.067 4.725 4.640 0.030 0.000 0.206 146 D C 1.579 177.851 176.300 -0.046 0.000 0.974 146 D CA 1.067 55.041 54.000 -0.044 0.000 0.871 146 D CB 0.303 41.084 40.800 -0.032 0.000 0.947 146 D HN 0.442 nan 8.370 nan 0.000 0.516 147 G N -0.034 108.737 108.800 -0.047 0.000 2.559 147 G HA2 0.095 4.073 3.960 0.030 0.000 0.209 147 G HA3 0.095 4.073 3.960 0.030 0.000 0.209 147 G C 1.379 176.240 174.900 -0.066 0.000 1.151 147 G CA -0.016 45.053 45.100 -0.052 0.000 0.824 147 G HN 0.200 nan 8.290 nan 0.000 0.543 148 L N 0.397 121.563 121.223 -0.096 0.000 3.039 148 L HA 0.285 4.643 4.340 0.030 0.000 0.269 148 L C 0.090 176.808 176.870 -0.254 0.000 1.169 148 L CA 0.084 54.797 54.840 -0.211 0.000 0.986 148 L CB 1.220 43.119 42.059 -0.267 0.000 1.377 148 L HN -0.068 nan 8.230 nan 0.000 0.575 149 T N -0.034 114.453 114.554 -0.113 0.000 2.795 149 T HA 0.159 4.527 4.350 0.030 0.000 0.282 149 T C -0.531 174.124 174.700 -0.075 0.000 0.980 149 T CA -0.321 61.744 62.100 -0.058 0.000 1.012 149 T CB 1.865 70.725 68.868 -0.013 0.000 0.936 149 T HN -0.043 nan 8.240 nan 0.000 0.457 150 D N 1.868 122.239 120.400 -0.048 0.000 2.417 150 D HA 0.304 4.962 4.640 0.030 0.000 0.250 150 D C 1.062 177.223 176.300 -0.232 0.000 1.166 150 D CA -0.156 53.792 54.000 -0.087 0.000 0.881 150 D CB 0.655 41.442 40.800 -0.022 0.000 1.164 150 D HN 0.551 nan 8.370 nan 0.000 0.467 151 A N 3.368 125.920 122.820 -0.447 0.000 2.119 151 A HA -0.045 4.293 4.320 0.030 0.000 0.217 151 A C 1.284 178.429 177.584 -0.731 0.000 1.153 151 A CA 0.765 52.425 52.037 -0.627 0.000 0.692 151 A CB -0.439 18.073 19.000 -0.813 0.000 0.799 151 A HN 0.635 nan 8.150 nan 0.000 0.458 152 F N -2.897 116.913 119.950 -0.233 0.000 2.343 152 F HA 0.156 4.701 4.527 0.030 0.000 0.286 152 F C 1.623 177.059 175.800 -0.607 0.000 1.057 152 F CA 0.593 58.334 58.000 -0.431 0.000 1.365 152 F CB -0.426 38.247 39.000 -0.545 0.000 1.114 152 F HN 0.195 nan 8.300 nan 0.000 0.545 153 Y N -0.280 119.906 120.300 -0.189 0.000 2.458 153 Y HA 0.414 4.982 4.550 0.030 0.000 0.256 153 Y C 1.926 177.561 175.900 -0.442 0.000 1.159 153 Y CA -0.025 57.825 58.100 -0.417 0.000 1.261 153 Y CB 0.081 38.003 38.460 -0.897 0.000 1.119 153 Y HN 0.185 nan 8.280 nan 0.000 0.524 154 G N 0.082 108.751 108.800 -0.218 0.000 2.189 154 G HA2 -0.350 3.628 3.960 0.030 0.000 0.267 154 G HA3 -0.350 3.628 3.960 0.030 0.000 0.267 154 G C -0.119 174.801 174.900 0.032 0.000 0.975 154 G CA 0.633 45.683 45.100 -0.083 0.000 0.644 154 G HN 0.444 nan 8.290 nan 0.000 0.537 155 Y N -0.810 119.562 120.300 0.120 0.000 2.534 155 Y HA 0.806 5.374 4.550 0.030 0.000 0.329 155 Y C 0.503 176.462 175.900 0.099 0.000 1.154 155 Y CA -2.863 55.306 58.100 0.114 0.000 1.192 155 Y CB 0.470 38.989 38.460 0.098 0.000 1.275 155 Y HN 0.269 nan 8.280 nan 0.000 0.491 156 H N 2.764 121.990 119.070 0.261 0.000 2.852 156 H HA 0.048 4.622 4.556 0.030 0.000 0.362 156 H C 1.083 176.411 175.328 -0.000 0.000 1.122 156 H CA 0.205 56.319 56.048 0.110 0.000 1.419 156 H CB 1.058 30.881 29.762 0.102 0.000 1.401 156 H HN 0.827 nan 8.280 nan 0.000 0.609 157 M N 3.168 122.656 119.600 -0.186 0.000 2.143 157 M HA -0.153 4.345 4.480 0.030 0.000 0.258 157 M C 2.392 178.439 176.300 -0.421 0.000 1.071 157 M CA 1.603 56.841 55.300 -0.103 0.000 1.088 157 M CB -1.683 30.970 32.600 0.089 0.000 1.360 157 M HN 0.822 nan 8.290 nan 0.000 0.404 158 G N -0.766 107.716 108.800 -0.530 0.000 2.475 158 G HA2 -0.226 3.753 3.960 0.030 0.000 0.220 158 G HA3 -0.226 3.753 3.960 0.030 0.000 0.220 158 G C 1.566 175.817 174.900 -1.082 0.000 1.125 158 G CA 1.614 45.786 45.100 -1.547 0.000 0.755 158 G HN 0.441 nan 8.290 nan 0.000 0.565 159 T N 0.828 114.969 114.554 -0.689 0.000 2.857 159 T HA -0.123 4.245 4.350 0.030 0.000 0.266 159 T C 2.840 177.233 174.700 -0.512 0.000 1.048 159 T CA 2.057 63.827 62.100 -0.550 0.000 1.139 159 T CB -0.505 67.939 68.868 -0.708 0.000 0.874 159 T HN 0.602 nan 8.240 nan 0.000 0.455 160 T N 0.999 115.335 114.554 -0.363 0.000 2.788 160 T HA -0.000 4.368 4.350 0.030 0.000 0.268 160 T C 2.221 176.734 174.700 -0.312 0.000 1.044 160 T CA 1.176 63.146 62.100 -0.216 0.000 1.139 160 T CB -0.524 68.307 68.868 -0.061 0.000 0.867 160 T HN 0.301 nan 8.240 nan 0.000 0.454 161 A N 1.645 124.134 122.820 -0.553 0.000 1.930 161 A HA -0.056 4.282 4.320 0.030 0.000 0.217 161 A C 2.469 179.865 177.584 -0.314 0.000 1.175 161 A CA 1.367 53.083 52.037 -0.534 0.000 0.627 161 A CB -0.523 17.865 19.000 -1.020 0.000 0.815 161 A HN 0.471 nan 8.150 nan 0.000 0.443 162 E N 0.606 120.620 120.200 -0.311 0.000 2.077 162 E HA -0.163 4.205 4.350 0.030 0.000 0.193 162 E C 1.682 178.198 176.600 -0.139 0.000 0.989 162 E CA 1.075 57.366 56.400 -0.181 0.000 0.800 162 E CB -0.445 29.151 29.700 -0.173 0.000 0.746 162 E HN 0.570 nan 8.360 nan 0.000 0.452 163 N N 0.491 119.087 118.700 -0.174 0.000 2.137 163 N HA -0.133 4.625 4.740 0.030 0.000 0.190 163 N C 1.951 177.447 175.510 -0.022 0.000 1.017 163 N CA 0.853 53.837 53.050 -0.110 0.000 0.859 163 N CB -0.332 38.080 38.487 -0.126 0.000 1.002 163 N HN 0.032 nan 8.380 nan 0.000 0.428 164 V N 1.081 120.977 119.914 -0.030 0.000 2.407 164 V HA -0.035 4.103 4.120 0.030 0.000 0.245 164 V C 2.382 178.541 176.094 0.108 0.000 1.041 164 V CA 1.356 63.692 62.300 0.059 0.000 1.040 164 V CB -0.885 30.891 31.823 -0.078 0.000 0.671 164 V HN 0.254 nan 8.190 nan 0.000 0.455 165 A N 0.180 123.006 122.820 0.010 0.000 1.917 165 A HA -0.320 4.018 4.320 0.030 0.000 0.219 165 A C 2.252 179.874 177.584 0.063 0.000 1.182 165 A CA 2.482 54.539 52.037 0.033 0.000 0.633 165 A CB -0.477 18.518 19.000 -0.008 0.000 0.819 165 A HN 0.533 nan 8.150 nan 0.000 0.448 166 K N -1.043 119.377 120.400 0.032 0.000 2.025 166 K HA -0.144 4.194 4.320 0.030 0.000 0.207 166 K C 2.412 179.032 176.600 0.033 0.000 1.049 166 K CA 1.595 57.893 56.287 0.018 0.000 0.933 166 K CB -0.188 32.303 32.500 -0.015 0.000 0.714 166 K HN 0.643 nan 8.250 nan 0.000 0.438 167 Q N -0.887 118.954 119.800 0.068 0.000 2.124 167 Q HA -0.159 4.199 4.340 0.030 0.000 0.202 167 Q C 0.758 176.711 176.000 -0.078 0.000 0.977 167 Q CA 1.484 57.295 55.803 0.014 0.000 0.850 167 Q CB 0.112 28.894 28.738 0.074 0.000 0.901 167 Q HN 0.382 nan 8.270 nan 0.000 0.429 168 W N 0.542 121.815 121.300 -0.044 0.000 3.278 168 W HA 0.264 4.943 4.660 0.032 0.000 0.308 168 W C -0.224 176.276 176.519 -0.031 0.000 1.253 168 W CA -0.224 57.099 57.345 -0.038 0.000 1.759 168 W CB 0.382 29.817 29.460 -0.043 0.000 1.093 168 W HN 0.107 nan 8.180 nan 0.000 0.648 169 Q N 0.523 120.392 119.800 0.115 0.000 2.452 169 Q HA -0.205 4.153 4.340 0.030 0.000 0.318 169 Q C -0.533 175.513 176.000 0.077 0.000 1.386 169 Q CA 0.440 56.281 55.803 0.064 0.000 0.872 169 Q CB -1.982 26.771 28.738 0.026 0.000 1.151 169 Q HN 0.310 nan 8.270 nan 0.000 0.417 170 L N 1.443 122.716 121.223 0.084 0.000 2.257 170 L HA 0.292 4.650 4.340 0.030 0.000 0.290 170 L C 1.035 177.930 176.870 0.043 0.000 1.044 170 L CA -0.415 54.463 54.840 0.063 0.000 0.810 170 L CB 1.158 43.245 42.059 0.047 0.000 1.193 170 L HN 0.253 nan 8.230 nan 0.000 0.425 171 S N 2.104 117.829 115.700 0.042 0.000 2.584 171 S HA 0.123 4.611 4.470 0.030 0.000 0.270 171 S C 1.023 175.647 174.600 0.040 0.000 1.346 171 S CA -0.627 57.595 58.200 0.037 0.000 1.018 171 S CB 1.472 64.694 63.200 0.037 0.000 0.899 171 S HN 0.692 nan 8.310 nan 0.000 0.542 172 R N 1.067 121.590 120.500 0.038 0.000 2.103 172 R HA -0.144 4.214 4.340 0.030 0.000 0.242 172 R C 1.250 177.581 176.300 0.052 0.000 1.142 172 R CA 2.362 58.489 56.100 0.044 0.000 0.960 172 R CB -1.111 29.211 30.300 0.037 0.000 0.858 172 R HN 0.794 nan 8.270 nan 0.000 0.439 173 D N 0.011 120.439 120.400 0.047 0.000 2.117 173 D HA -0.174 4.484 4.640 0.030 0.000 0.197 173 D C 1.670 178.009 176.300 0.066 0.000 0.987 173 D CA 1.441 55.471 54.000 0.051 0.000 0.829 173 D CB -0.255 40.570 40.800 0.042 0.000 0.961 173 D HN 0.536 nan 8.370 nan 0.000 0.460 174 E N 0.631 120.870 120.200 0.066 0.000 2.028 174 E HA -0.201 4.167 4.350 0.030 0.000 0.191 174 E C 1.983 178.650 176.600 0.113 0.000 0.988 174 E CA 0.868 57.318 56.400 0.083 0.000 0.799 174 E CB 0.085 29.825 29.700 0.067 0.000 0.755 174 E HN 0.260 nan 8.360 nan 0.000 0.447 175 Q N 0.284 120.135 119.800 0.086 0.000 2.077 175 Q HA -0.221 4.137 4.340 0.030 0.000 0.206 175 Q C 1.931 178.029 176.000 0.164 0.000 0.989 175 Q CA 1.856 57.724 55.803 0.107 0.000 0.853 175 Q CB -0.098 28.685 28.738 0.075 0.000 0.907 175 Q HN 0.324 nan 8.270 nan 0.000 0.418 176 D N 0.036 120.508 120.400 0.120 0.000 2.117 176 D HA -0.106 4.552 4.640 0.030 0.000 0.198 176 D C 1.776 178.140 176.300 0.107 0.000 0.982 176 D CA 1.322 55.385 54.000 0.105 0.000 0.828 176 D CB -0.264 40.579 40.800 0.071 0.000 0.967 176 D HN 0.283 nan 8.370 nan 0.000 0.464 177 A N 0.263 123.149 122.820 0.109 0.000 1.902 177 A HA -0.175 4.163 4.320 0.030 0.000 0.217 177 A C 2.145 179.793 177.584 0.105 0.000 1.181 177 A CA 1.052 53.143 52.037 0.089 0.000 0.623 177 A CB -1.063 17.988 19.000 0.086 0.000 0.818 177 A HN 0.267 nan 8.150 nan 0.000 0.443 178 F N 0.932 120.900 119.950 0.030 0.000 2.095 178 F HA -0.123 4.421 4.527 0.029 0.000 0.298 178 F C 2.555 178.372 175.800 0.028 0.000 1.104 178 F CA 1.415 59.433 58.000 0.031 0.000 1.232 178 F CB -0.380 38.643 39.000 0.038 0.000 0.987 178 F HN 0.264 nan 8.300 nan 0.000 0.475 179 A N -0.086 122.881 122.820 0.246 0.000 1.865 179 A HA -0.172 4.166 4.320 0.030 0.000 0.217 179 A C 2.294 179.879 177.584 0.002 0.000 1.191 179 A CA 2.172 54.287 52.037 0.129 0.000 0.623 179 A CB -1.453 17.636 19.000 0.149 0.000 0.826 179 A HN 0.273 nan 8.150 nan 0.000 0.444 180 V N -0.052 119.866 119.914 0.006 0.000 2.332 180 V HA -0.301 3.837 4.120 0.030 0.000 0.248 180 V C 3.049 179.104 176.094 -0.065 0.000 1.055 180 V CA 2.108 64.395 62.300 -0.022 0.000 1.038 180 V CB -1.321 30.499 31.823 -0.005 0.000 0.651 180 V HN 0.643 nan 8.190 nan 0.000 0.450 181 A N -0.845 121.912 122.820 -0.106 0.000 1.933 181 A HA -0.240 4.098 4.320 0.030 0.000 0.218 181 A C 2.553 180.014 177.584 -0.205 0.000 1.175 181 A CA 2.192 54.132 52.037 -0.161 0.000 0.628 181 A CB -0.776 18.102 19.000 -0.203 0.000 0.814 181 A HN 0.486 nan 8.150 nan 0.000 0.444 182 S N -1.058 114.480 115.700 -0.269 0.000 2.359 182 S HA -0.210 4.279 4.470 0.030 0.000 0.224 182 S C 2.233 176.779 174.600 -0.089 0.000 1.035 182 S CA 1.633 59.712 58.200 -0.202 0.000 1.018 182 S CB -0.372 62.720 63.200 -0.179 0.000 0.876 182 S HN 0.596 nan 8.310 nan 0.000 0.448 183 Q N 1.172 120.928 119.800 -0.073 0.000 2.030 183 Q HA -0.089 4.269 4.340 0.030 0.000 0.204 183 Q C 1.990 177.958 176.000 -0.053 0.000 0.986 183 Q CA 1.783 57.556 55.803 -0.051 0.000 0.843 183 Q CB -0.949 27.759 28.738 -0.051 0.000 0.904 183 Q HN 0.722 nan 8.270 nan 0.000 0.420 184 N N 0.261 118.922 118.700 -0.065 0.000 2.244 184 N HA -0.105 4.653 4.740 0.030 0.000 0.183 184 N C 1.765 177.232 175.510 -0.072 0.000 1.016 184 N CA 0.613 53.621 53.050 -0.070 0.000 0.866 184 N CB 0.052 38.501 38.487 -0.064 0.000 0.980 184 N HN 0.171 nan 8.380 nan 0.000 0.430 185 K N 0.816 121.173 120.400 -0.071 0.000 2.062 185 K HA 0.040 4.378 4.320 0.030 0.000 0.205 185 K C 2.203 178.781 176.600 -0.036 0.000 1.051 185 K CA 0.894 57.141 56.287 -0.067 0.000 0.941 185 K CB -0.037 32.419 32.500 -0.074 0.000 0.719 185 K HN 0.109 nan 8.250 nan 0.000 0.440 186 A N 1.586 124.417 122.820 0.018 0.000 1.902 186 A HA -0.234 4.104 4.320 0.030 0.000 0.217 186 A C 2.046 179.692 177.584 0.104 0.000 1.181 186 A CA 1.626 53.750 52.037 0.146 0.000 0.623 186 A CB -0.485 18.613 19.000 0.163 0.000 0.818 186 A HN 0.381 nan 8.150 nan 0.000 0.443 187 E N -0.146 120.040 120.200 -0.024 0.000 2.049 187 E HA -0.212 4.157 4.350 0.030 0.000 0.198 187 E C 2.193 178.708 176.600 -0.142 0.000 1.007 187 E CA 1.312 57.618 56.400 -0.156 0.000 0.809 187 E CB -0.276 29.270 29.700 -0.257 0.000 0.749 187 E HN 0.543 nan 8.360 nan 0.000 0.450 188 A N 1.060 123.809 122.820 -0.119 0.000 1.877 188 A HA -0.121 4.217 4.320 0.030 0.000 0.216 188 A C 2.385 179.881 177.584 -0.147 0.000 1.186 188 A CA 2.000 53.966 52.037 -0.119 0.000 0.620 188 A CB -0.798 18.141 19.000 -0.101 0.000 0.822 188 A HN 0.428 nan 8.150 nan 0.000 0.443 189 A N -0.840 121.864 122.820 -0.194 0.000 1.902 189 A HA -0.207 4.131 4.320 0.030 0.000 0.217 189 A C 2.212 179.545 177.584 -0.419 0.000 1.181 189 A CA 1.840 53.648 52.037 -0.383 0.000 0.623 189 A CB -0.580 18.061 19.000 -0.597 0.000 0.818 189 A HN 0.683 nan 8.150 nan 0.000 0.443 190 Q N -0.201 119.496 119.800 -0.172 0.000 2.050 190 Q HA -0.187 4.171 4.340 0.030 0.000 0.202 190 Q C 1.990 177.988 176.000 -0.003 0.000 0.980 190 Q CA 1.783 57.627 55.803 0.068 0.000 0.840 190 Q CB -0.147 28.734 28.738 0.239 0.000 0.898 190 Q HN 0.632 nan 8.270 nan 0.000 0.424 191 K N 0.126 120.496 120.400 -0.050 0.000 2.097 191 K HA -0.147 4.191 4.320 0.030 0.000 0.206 191 K C 1.482 178.050 176.600 -0.053 0.000 1.049 191 K CA 1.387 57.646 56.287 -0.047 0.000 0.933 191 K CB 0.024 32.479 32.500 -0.074 0.000 0.717 191 K HN 0.276 nan 8.250 nan 0.000 0.442 192 D N -0.904 119.443 120.400 -0.089 0.000 2.347 192 D HA -0.007 4.651 4.640 0.030 0.000 0.215 192 D C 1.004 177.253 176.300 -0.084 0.000 0.976 192 D CA 0.924 54.872 54.000 -0.087 0.000 0.884 192 D CB 0.501 41.235 40.800 -0.111 0.000 0.915 192 D HN 0.451 nan 8.370 nan 0.000 0.526 193 G N 0.826 109.573 108.800 -0.088 0.000 2.141 193 G HA2 -0.324 3.654 3.960 0.030 0.000 0.231 193 G HA3 -0.324 3.654 3.960 0.030 0.000 0.231 193 G C 1.186 176.026 174.900 -0.099 0.000 0.984 193 G CA 0.062 45.125 45.100 -0.061 0.000 0.660 193 G HN 0.306 nan 8.290 nan 0.000 0.525 194 R N -0.909 119.461 120.500 -0.216 0.000 2.235 194 R HA 0.134 4.492 4.340 0.030 0.000 0.213 194 R C 1.593 177.760 176.300 -0.221 0.000 1.059 194 R CA 1.081 57.026 56.100 -0.258 0.000 0.997 194 R CB -0.229 29.846 30.300 -0.375 0.000 0.884 194 R HN 0.424 nan 8.270 nan 0.000 0.462 195 F N 0.767 120.701 119.950 -0.027 0.000 2.789 195 F HA 0.088 4.631 4.527 0.027 0.000 0.300 195 F C 2.156 177.907 175.800 -0.082 0.000 1.132 195 F CA 0.153 58.130 58.000 -0.040 0.000 1.404 195 F CB -0.242 38.750 39.000 -0.013 0.000 1.114 195 F HN -0.110 nan 8.300 nan 0.000 0.584 196 K N 0.681 121.120 120.400 0.065 0.000 2.057 196 K HA -0.186 4.152 4.320 0.030 0.000 0.207 196 K C 1.471 178.007 176.600 -0.106 0.000 1.049 196 K CA 1.961 58.247 56.287 -0.002 0.000 0.931 196 K CB -0.108 32.386 32.500 -0.009 0.000 0.714 196 K HN 0.034 nan 8.250 nan 0.000 0.440 197 D N 0.793 121.081 120.400 -0.187 0.000 2.117 197 D HA -0.186 4.472 4.640 0.030 0.000 0.197 197 D C 1.899 177.707 176.300 -0.821 0.000 0.987 197 D CA 1.601 55.363 54.000 -0.396 0.000 0.829 197 D CB -0.134 40.464 40.800 -0.337 0.000 0.961 197 D HN 0.582 nan 8.370 nan 0.000 0.460 198 E N 0.386 120.110 120.200 -0.793 0.000 2.152 198 E HA -0.098 4.271 4.350 0.030 0.000 0.192 198 E C 0.812 177.260 176.600 -0.252 0.000 0.983 198 E CA 0.393 56.370 56.400 -0.705 0.000 0.818 198 E CB -0.012 29.590 29.700 -0.162 0.000 0.758 198 E HN 0.226 nan 8.360 nan 0.000 0.467 199 I N 2.337 122.826 120.570 -0.136 0.000 2.441 199 I HA 0.079 4.267 4.170 0.030 0.000 0.287 199 I C -0.326 175.771 176.117 -0.033 0.000 1.049 199 I CA -0.606 60.671 61.300 -0.038 0.000 1.381 199 I CB 1.798 39.806 38.000 0.012 0.000 1.409 199 I HN -0.023 nan 8.210 nan 0.000 0.523 200 V N 9.273 129.192 119.914 0.008 0.000 2.435 200 V HA 0.474 4.612 4.120 0.030 0.000 0.290 200 V C -2.221 173.920 176.094 0.077 0.000 1.030 200 V CA -2.025 60.292 62.300 0.030 0.000 0.881 200 V CB 1.768 33.612 31.823 0.036 0.000 0.983 200 V HN 0.527 nan 8.190 nan 0.000 0.445 201 P HA 0.264 nan 4.420 nan 0.000 0.272 201 P C -1.497 175.894 177.300 0.151 0.000 1.223 201 P CA 0.046 63.213 63.100 0.111 0.000 0.784 201 P CB 0.340 32.074 31.700 0.058 0.000 0.923 202 F N 2.511 122.502 119.950 0.068 0.000 2.518 202 F HA 0.423 4.961 4.527 0.018 0.000 0.323 202 F C -0.990 174.858 175.800 0.080 0.000 1.129 202 F CA -1.135 56.892 58.000 0.045 0.000 0.920 202 F CB 0.915 39.914 39.000 -0.001 0.000 1.160 202 F HN 0.037 nan 8.300 nan 0.000 0.440 203 I N 7.433 127.551 120.570 -0.753 0.000 2.322 203 I HA 0.189 4.377 4.170 0.030 0.000 0.292 203 I C -0.243 175.525 176.117 -0.582 0.000 1.060 203 I CA -0.698 60.312 61.300 -0.484 0.000 1.309 203 I CB 0.685 38.468 38.000 -0.360 0.000 1.415 203 I HN 0.241 nan 8.210 nan 0.000 0.492 204 V N 7.712 127.581 119.914 -0.076 0.000 2.372 204 V HA 0.147 4.285 4.120 0.030 0.000 0.261 204 V C 0.839 176.944 176.094 0.017 0.000 1.055 204 V CA -0.829 61.544 62.300 0.122 0.000 0.930 204 V CB 0.090 32.074 31.823 0.269 0.000 1.031 204 V HN 0.547 nan 8.190 nan 0.000 0.479 205 K N 3.964 124.355 120.400 -0.014 0.000 2.379 205 K HA 0.389 4.727 4.320 0.030 0.000 0.284 205 K C 0.579 177.185 176.600 0.009 0.000 1.044 205 K CA 0.114 56.387 56.287 -0.023 0.000 0.974 205 K CB 1.658 34.137 32.500 -0.035 0.000 0.962 205 K HN 0.800 nan 8.250 nan 0.000 0.474 206 G N 1.668 110.470 108.800 0.003 0.000 2.971 206 G HA2 0.284 4.262 3.960 0.030 0.000 0.235 206 G HA3 0.284 4.262 3.960 0.030 0.000 0.235 206 G C 0.578 175.479 174.900 0.002 0.000 1.351 206 G CA -0.394 44.711 45.100 0.008 0.000 1.039 206 G HN 0.513 nan 8.290 nan 0.000 0.563 207 R N -0.750 119.751 120.500 0.003 0.000 2.167 207 R HA 0.220 4.578 4.340 0.030 0.000 0.195 207 R C 0.852 177.151 176.300 -0.001 0.000 1.027 207 R CA 0.263 56.363 56.100 0.001 0.000 1.114 207 R CB -0.043 30.258 30.300 0.002 0.000 1.075 207 R HN 0.359 nan 8.270 nan 0.000 0.538 208 K N 1.667 122.066 120.400 -0.001 0.000 2.827 208 K HA 0.318 4.656 4.320 0.030 0.000 0.222 208 K C -0.341 176.257 176.600 -0.003 0.000 1.114 208 K CA 0.368 56.653 56.287 -0.002 0.000 1.206 208 K CB 0.666 33.165 32.500 -0.002 0.000 1.035 208 K HN 0.479 nan 8.250 nan 0.000 0.464 209 G N 1.307 110.104 108.800 -0.004 0.000 2.592 209 G HA2 -0.122 3.856 3.960 0.030 0.000 0.685 209 G HA3 -0.122 3.856 3.960 0.030 0.000 0.685 209 G C -1.662 173.235 174.900 -0.005 0.000 1.278 209 G CA -1.127 43.969 45.100 -0.006 0.000 0.822 209 G HN 0.113 nan 8.290 nan 0.000 0.652 210 D N 0.013 120.407 120.400 -0.011 0.000 2.210 210 D HA 0.640 5.298 4.640 0.030 0.000 0.249 210 D C 0.509 176.805 176.300 -0.007 0.000 1.062 210 D CA 0.147 54.138 54.000 -0.015 0.000 0.891 210 D CB 1.596 42.375 40.800 -0.034 0.000 1.186 210 D HN 0.481 nan 8.370 nan 0.000 0.432 211 I N 1.147 121.720 120.570 0.006 0.000 2.406 211 I HA 0.149 4.337 4.170 0.030 0.000 0.290 211 I C 0.065 176.200 176.117 0.031 0.000 0.999 211 I CA -0.547 60.765 61.300 0.019 0.000 1.124 211 I CB 1.847 39.867 38.000 0.033 0.000 1.289 211 I HN 0.022 nan 8.210 nan 0.000 0.441 212 T N 5.872 120.439 114.554 0.022 0.000 2.729 212 T HA 0.306 4.674 4.350 0.030 0.000 0.296 212 T C -0.024 174.722 174.700 0.076 0.000 0.928 212 T CA -0.339 61.783 62.100 0.037 0.000 1.045 212 T CB 0.779 69.654 68.868 0.012 0.000 0.902 212 T HN 0.187 nan 8.240 nan 0.000 0.500 213 V N 4.996 125.005 119.914 0.157 0.000 2.328 213 V HA 0.328 4.466 4.120 0.030 0.000 0.278 213 V C 0.330 176.528 176.094 0.173 0.000 1.021 213 V CA -0.687 61.707 62.300 0.155 0.000 0.838 213 V CB 1.094 33.037 31.823 0.199 0.000 0.999 213 V HN 0.995 nan 8.190 nan 0.000 0.447 214 D N 2.743 123.202 120.400 0.098 0.000 2.582 214 D HA 0.372 5.030 4.640 0.030 0.000 0.246 214 D C 0.081 176.421 176.300 0.067 0.000 1.334 214 D CA 0.076 54.130 54.000 0.090 0.000 0.805 214 D CB 0.917 41.757 40.800 0.068 0.000 1.087 214 D HN 0.530 nan 8.370 nan 0.000 0.499 215 A N 0.207 123.056 122.820 0.048 0.000 2.371 215 A HA 0.478 4.816 4.320 0.030 0.000 0.311 215 A C -0.730 176.858 177.584 0.006 0.000 1.068 215 A CA -0.769 51.294 52.037 0.044 0.000 0.744 215 A CB 1.105 20.136 19.000 0.051 0.000 1.239 215 A HN -0.006 nan 8.150 nan 0.000 0.435 216 D N 2.327 122.724 120.400 -0.005 0.000 2.389 216 D HA 0.024 4.682 4.640 0.030 0.000 0.263 216 D C 1.154 177.458 176.300 0.007 0.000 1.255 216 D CA 0.623 54.602 54.000 -0.034 0.000 0.914 216 D CB 0.866 41.594 40.800 -0.120 0.000 1.116 216 D HN 0.792 nan 8.370 nan 0.000 0.502 217 E N 2.085 122.280 120.200 -0.008 0.000 2.447 217 E HA -0.168 4.200 4.350 0.030 0.000 0.195 217 E C 1.202 177.845 176.600 0.071 0.000 1.028 217 E CA 0.077 56.476 56.400 -0.002 0.000 0.876 217 E CB -0.066 29.593 29.700 -0.068 0.000 0.885 217 E HN 0.427 nan 8.360 nan 0.000 0.500 218 Y N 1.932 122.211 120.300 -0.034 0.000 2.337 218 Y HA 0.167 4.735 4.550 0.029 0.000 0.293 218 Y C 0.629 176.541 175.900 0.020 0.000 1.123 218 Y CA -0.364 57.732 58.100 -0.008 0.000 1.201 218 Y CB 0.129 38.586 38.460 -0.005 0.000 1.011 218 Y HN -0.094 nan 8.280 nan 0.000 0.545 219 I N 3.457 124.027 120.570 0.002 0.000 2.828 219 I HA -0.134 4.054 4.170 0.030 0.000 0.292 219 I C 0.252 176.399 176.117 0.050 0.000 1.206 219 I CA 0.752 62.051 61.300 -0.002 0.000 1.420 219 I CB 0.108 38.176 38.000 0.114 0.000 1.368 219 I HN 0.035 nan 8.210 nan 0.000 0.556 220 R N 5.490 125.974 120.500 -0.027 0.000 2.340 220 R HA 0.327 4.685 4.340 0.030 0.000 0.300 220 R C -0.683 175.722 176.300 0.175 0.000 1.069 220 R CA -0.832 55.281 56.100 0.021 0.000 0.984 220 R CB 0.596 30.853 30.300 -0.071 0.000 1.003 220 R HN 0.449 nan 8.270 nan 0.000 0.459 221 H N 0.330 119.372 119.070 -0.047 0.000 2.527 221 H HA 0.218 4.792 4.556 0.029 0.000 0.321 221 H C 1.176 176.487 175.328 -0.029 0.000 1.087 221 H CA 0.040 56.070 56.048 -0.030 0.000 1.337 221 H CB 1.548 31.298 29.762 -0.020 0.000 1.440 221 H HN 0.934 nan 8.280 nan 0.000 0.490 222 G N 1.941 110.771 108.800 0.050 0.000 2.198 222 G HA2 -0.189 3.789 3.960 0.030 0.000 0.257 222 G HA3 -0.189 3.789 3.960 0.030 0.000 0.257 222 G C 0.447 175.353 174.900 0.010 0.000 1.042 222 G CA 0.034 45.147 45.100 0.022 0.000 0.791 222 G HN 0.927 nan 8.290 nan 0.000 0.502 223 A N 0.388 123.209 122.820 0.001 0.000 2.546 223 A HA 0.573 4.911 4.320 0.030 0.000 0.243 223 A C 1.102 178.682 177.584 -0.008 0.000 1.063 223 A CA 1.417 53.450 52.037 -0.008 0.000 0.757 223 A CB 0.104 19.092 19.000 -0.021 0.000 0.991 223 A HN 1.946 nan 8.150 nan 0.000 0.503 224 T N 0.837 115.389 114.554 -0.003 0.000 2.945 224 T HA 0.438 4.806 4.350 0.030 0.000 0.286 224 T C 0.983 175.685 174.700 0.003 0.000 1.025 224 T CA -0.646 61.453 62.100 -0.000 0.000 1.039 224 T CB 0.980 69.849 68.868 0.002 0.000 1.068 224 T HN 0.516 nan 8.240 nan 0.000 0.497 225 L N 1.258 122.484 121.223 0.006 0.000 2.012 225 L HA 0.002 4.360 4.340 0.030 0.000 0.210 225 L C 2.122 179.001 176.870 0.014 0.000 1.073 225 L CA 2.132 56.979 54.840 0.013 0.000 0.748 225 L CB -1.290 40.777 42.059 0.014 0.000 0.891 225 L HN 0.992 nan 8.230 nan 0.000 0.431 226 D N -1.504 118.902 120.400 0.010 0.000 2.182 226 D HA -0.196 4.462 4.640 0.030 0.000 0.201 226 D C 2.324 178.630 176.300 0.010 0.000 0.986 226 D CA 1.256 55.261 54.000 0.010 0.000 0.847 226 D CB 0.052 40.857 40.800 0.007 0.000 0.942 226 D HN 0.549 nan 8.370 nan 0.000 0.467 227 S N -1.158 114.547 115.700 0.008 0.000 2.406 227 S HA -0.141 4.347 4.470 0.030 0.000 0.228 227 S C 1.856 176.463 174.600 0.011 0.000 1.020 227 S CA 0.550 58.754 58.200 0.007 0.000 0.965 227 S CB -0.215 62.986 63.200 0.002 0.000 0.798 227 S HN 0.097 nan 8.310 nan 0.000 0.488 228 M N 2.300 121.910 119.600 0.017 0.000 2.134 228 M HA 0.389 4.887 4.480 0.030 0.000 0.262 228 M C 2.489 178.806 176.300 0.028 0.000 1.076 228 M CA 1.270 56.587 55.300 0.028 0.000 1.143 228 M CB -1.353 31.270 32.600 0.038 0.000 1.346 228 M HN 0.446 nan 8.290 nan 0.000 0.421 229 A N -0.638 122.197 122.820 0.025 0.000 2.024 229 A HA -0.192 4.147 4.320 0.030 0.000 0.220 229 A C 2.131 179.725 177.584 0.017 0.000 1.164 229 A CA 1.633 53.684 52.037 0.023 0.000 0.643 229 A CB -0.686 18.326 19.000 0.020 0.000 0.806 229 A HN 0.514 nan 8.150 nan 0.000 0.451 230 K N -0.712 119.696 120.400 0.013 0.000 2.418 230 K HA 0.187 4.525 4.320 0.030 0.000 0.195 230 K C -0.089 176.514 176.600 0.005 0.000 1.035 230 K CA -0.097 56.195 56.287 0.008 0.000 1.003 230 K CB -0.161 32.343 32.500 0.006 0.000 0.793 230 K HN 0.457 nan 8.250 nan 0.000 0.494 231 L N 1.418 122.646 121.223 0.008 0.000 2.436 231 L HA 0.158 4.516 4.340 0.030 0.000 0.265 231 L C 0.367 177.235 176.870 -0.003 0.000 1.168 231 L CA -0.356 54.486 54.840 0.002 0.000 0.815 231 L CB 0.473 42.537 42.059 0.009 0.000 1.109 231 L HN -0.042 nan 8.230 nan 0.000 0.462 232 R N 1.783 122.272 120.500 -0.018 0.000 2.457 232 R HA 0.351 4.709 4.340 0.030 0.000 0.284 232 R C -2.295 173.980 176.300 -0.041 0.000 1.024 232 R CA -1.538 54.547 56.100 -0.025 0.000 1.025 232 R CB 0.654 30.934 30.300 -0.034 0.000 1.063 232 R HN 0.334 nan 8.270 nan 0.000 0.493 233 P HA -0.038 nan 4.420 nan 0.000 0.266 233 P C -0.569 176.649 177.300 -0.137 0.000 1.195 233 P CA 0.335 63.413 63.100 -0.038 0.000 0.768 233 P CB 0.903 32.600 31.700 -0.005 0.000 0.838 234 A N 1.488 124.140 122.820 -0.281 0.000 2.267 234 A HA 0.210 4.548 4.320 0.030 0.000 0.213 234 A C 0.662 177.670 177.584 -0.961 0.000 1.192 234 A CA 0.617 52.241 52.037 -0.690 0.000 0.851 234 A CB -0.572 17.818 19.000 -1.016 0.000 0.881 234 A HN 0.528 nan 8.150 nan 0.000 0.494 235 F N -1.544 118.374 119.950 -0.052 0.000 2.883 235 F HA 0.315 4.860 4.527 0.030 0.000 0.351 235 F C 0.052 175.814 175.800 -0.064 0.000 0.970 235 F CA -0.621 57.338 58.000 -0.068 0.000 1.130 235 F CB 0.866 39.811 39.000 -0.091 0.000 1.015 235 F HN 0.048 nan 8.300 nan 0.000 0.585 236 D N 0.644 121.100 120.400 0.094 0.000 2.575 236 D HA 0.190 4.848 4.640 0.030 0.000 0.250 236 D C 0.497 176.802 176.300 0.009 0.000 1.279 236 D CA -0.051 53.970 54.000 0.036 0.000 0.925 236 D CB 1.671 42.482 40.800 0.019 0.000 1.261 236 D HN -0.236 nan 8.370 nan 0.000 0.567 237 K N 1.167 121.566 120.400 -0.001 0.000 2.228 237 K HA -0.176 4.162 4.320 0.030 0.000 0.205 237 K C 1.206 177.804 176.600 -0.005 0.000 1.045 237 K CA 1.158 57.440 56.287 -0.009 0.000 0.931 237 K CB 0.038 32.534 32.500 -0.007 0.000 0.727 237 K HN 0.582 nan 8.250 nan 0.000 0.458 238 E N -0.885 119.315 120.200 -0.001 0.000 2.939 238 E HA 0.232 4.600 4.350 0.030 0.000 0.215 238 E C 0.443 177.045 176.600 0.004 0.000 1.025 238 E CA -0.375 56.026 56.400 0.001 0.000 1.259 238 E CB 0.297 29.996 29.700 -0.001 0.000 1.228 238 E HN 0.101 nan 8.360 nan 0.000 0.443 239 G N 0.535 109.341 108.800 0.010 0.000 2.606 239 G HA2 0.296 4.274 3.960 0.030 0.000 0.262 239 G HA3 0.296 4.274 3.960 0.030 0.000 0.262 239 G C 0.713 175.627 174.900 0.024 0.000 1.394 239 G CA 0.341 45.451 45.100 0.017 0.000 1.044 239 G HN 0.183 nan 8.290 nan 0.000 0.553 240 T N -3.794 110.782 114.554 0.036 0.000 2.986 240 T HA 0.254 4.622 4.350 0.030 0.000 0.264 240 T C 0.332 175.077 174.700 0.075 0.000 0.964 240 T CA -0.048 62.079 62.100 0.045 0.000 0.895 240 T CB 0.191 69.080 68.868 0.035 0.000 1.163 240 T HN 0.255 nan 8.240 nan 0.000 0.517 241 V N 3.844 123.822 119.914 0.107 0.000 2.498 241 V HA 0.637 4.775 4.120 0.030 0.000 0.279 241 V C 0.653 176.883 176.094 0.225 0.000 1.048 241 V CA -0.082 62.331 62.300 0.188 0.000 0.967 241 V CB 0.944 32.882 31.823 0.192 0.000 0.988 241 V HN 0.766 nan 8.190 nan 0.000 0.473 242 T N 1.473 116.155 114.554 0.214 0.000 2.864 242 T HA 0.676 5.044 4.350 0.030 0.000 0.289 242 T C 1.038 175.834 174.700 0.159 0.000 1.082 242 T CA -0.037 62.134 62.100 0.117 0.000 1.009 242 T CB 1.915 70.824 68.868 0.068 0.000 1.234 242 T HN 0.629 nan 8.240 nan 0.000 0.526 243 A N 0.472 123.330 122.820 0.064 0.000 1.940 243 A HA 0.151 4.489 4.320 0.030 0.000 0.219 243 A C 2.312 179.967 177.584 0.119 0.000 1.176 243 A CA 2.206 54.296 52.037 0.088 0.000 0.631 243 A CB -1.669 17.353 19.000 0.036 0.000 0.814 243 A HN 1.203 nan 8.150 nan 0.000 0.446 244 G N 0.385 109.240 108.800 0.092 0.000 2.421 244 G HA2 -0.174 3.804 3.960 0.030 0.000 0.217 244 G HA3 -0.174 3.804 3.960 0.030 0.000 0.217 244 G C 1.007 175.972 174.900 0.107 0.000 1.143 244 G CA 1.108 46.256 45.100 0.080 0.000 0.784 244 G HN 0.787 nan 8.290 nan 0.000 0.541 245 N N 0.006 118.793 118.700 0.146 0.000 2.214 245 N HA 0.485 5.243 4.740 0.030 0.000 0.214 245 N C 0.226 175.867 175.510 0.217 0.000 1.132 245 N CA 0.190 53.346 53.050 0.176 0.000 0.856 245 N CB 0.520 39.108 38.487 0.168 0.000 1.020 245 N HN 0.286 nan 8.380 nan 0.000 0.509 246 A N -0.798 122.147 122.820 0.208 0.000 2.322 246 A HA 0.724 5.062 4.320 0.030 0.000 0.327 246 A C 0.175 177.762 177.584 0.005 0.000 1.134 246 A CA -0.675 51.427 52.037 0.107 0.000 0.831 246 A CB 1.178 20.354 19.000 0.294 0.000 1.288 246 A HN 0.192 nan 8.150 nan 0.000 0.472 247 S N -0.880 114.702 115.700 -0.196 0.000 2.633 247 S HA 0.600 5.088 4.470 0.030 0.000 0.257 247 S C 0.693 175.301 174.600 0.014 0.000 1.265 247 S CA 0.294 58.464 58.200 -0.049 0.000 0.980 247 S CB 0.516 63.621 63.200 -0.159 0.000 1.017 247 S HN 1.396 nan 8.310 nan 0.000 0.577 248 G N -0.508 108.280 108.800 -0.020 0.000 3.075 248 G HA2 0.622 4.600 3.960 0.030 0.000 0.253 248 G HA3 0.622 4.600 3.960 0.030 0.000 0.253 248 G C -1.546 173.215 174.900 -0.232 0.000 1.353 248 G CA -0.881 44.116 45.100 -0.172 0.000 1.051 248 G HN 0.688 nan 8.290 nan 0.000 0.553 249 L N 0.803 121.824 121.223 -0.337 0.000 2.272 249 L HA 0.495 4.853 4.340 0.030 0.000 0.289 249 L C -0.567 176.158 176.870 -0.241 0.000 1.032 249 L CA -0.592 54.032 54.840 -0.361 0.000 0.810 249 L CB 1.403 42.989 42.059 -0.787 0.000 1.205 249 L HN 0.460 nan 8.230 nan 0.000 0.422 250 N N 1.025 119.639 118.700 -0.144 0.000 2.732 250 N HA 0.526 5.284 4.740 0.030 0.000 0.259 250 N C -1.848 173.659 175.510 -0.005 0.000 1.402 250 N CA -0.934 52.067 53.050 -0.081 0.000 0.829 250 N CB 1.871 40.254 38.487 -0.172 0.000 1.495 250 N HN 0.387 nan 8.380 nan 0.000 0.511 251 D N -0.441 119.987 120.400 0.046 0.000 2.481 251 D HA 0.758 5.416 4.640 0.030 0.000 0.244 251 D C -0.113 176.246 176.300 0.098 0.000 1.057 251 D CA -0.306 53.742 54.000 0.079 0.000 0.848 251 D CB 1.906 42.820 40.800 0.189 0.000 1.388 251 D HN 0.661 nan 8.370 nan 0.000 0.475 252 G N -0.691 108.089 108.800 -0.032 0.000 2.313 252 G HA2 0.637 4.615 3.960 0.030 0.000 0.296 252 G HA3 0.637 4.615 3.960 0.030 0.000 0.296 252 G C -1.967 172.843 174.900 -0.150 0.000 1.356 252 G CA -0.190 44.858 45.100 -0.087 0.000 0.833 252 G HN 0.643 nan 8.290 nan 0.000 0.552 253 A N -1.369 121.361 122.820 -0.150 0.000 2.594 253 A HA 1.155 5.493 4.320 0.030 0.000 0.291 253 A C -0.379 177.160 177.584 -0.074 0.000 1.105 253 A CA 0.250 52.213 52.037 -0.123 0.000 0.694 253 A CB 1.515 20.421 19.000 -0.157 0.000 1.291 253 A HN 2.649 nan 8.150 nan 0.000 0.410 254 A N -0.570 122.216 122.820 -0.055 0.000 2.594 254 A HA 0.997 5.335 4.320 0.030 0.000 0.296 254 A C -0.583 176.987 177.584 -0.024 0.000 1.061 254 A CA 0.179 52.203 52.037 -0.022 0.000 0.689 254 A CB 0.900 19.896 19.000 -0.006 0.000 1.280 254 A HN 2.708 nan 8.150 nan 0.000 0.406 255 A N -0.118 122.702 122.820 -0.001 0.000 2.602 255 A HA 1.062 5.400 4.320 0.030 0.000 0.290 255 A C -0.559 177.029 177.584 0.007 0.000 1.114 255 A CA -0.045 51.983 52.037 -0.015 0.000 0.683 255 A CB 1.083 20.069 19.000 -0.024 0.000 1.281 255 A HN 2.672 nan 8.150 nan 0.000 0.416 256 A N -0.065 122.746 122.820 -0.015 0.000 2.475 256 A HA 0.740 5.078 4.320 0.030 0.000 0.301 256 A C -1.394 176.178 177.584 -0.021 0.000 1.059 256 A CA -0.372 51.659 52.037 -0.010 0.000 0.710 256 A CB 1.257 20.243 19.000 -0.024 0.000 1.288 256 A HN 1.572 nan 8.150 nan 0.000 0.408 257 L N 2.602 123.818 121.223 -0.011 0.000 2.282 257 L HA 0.686 5.044 4.340 0.030 0.000 0.288 257 L C -1.272 175.587 176.870 -0.018 0.000 1.033 257 L CA -0.599 54.233 54.840 -0.014 0.000 0.807 257 L CB 0.766 42.825 42.059 -0.001 0.000 1.209 257 L HN 0.685 nan 8.230 nan 0.000 0.423 258 L N 6.265 127.475 121.223 -0.023 0.000 2.334 258 L HA 0.724 5.082 4.340 0.030 0.000 0.273 258 L C -0.143 176.720 176.870 -0.012 0.000 1.013 258 L CA -0.640 54.187 54.840 -0.021 0.000 0.816 258 L CB 1.843 43.884 42.059 -0.031 0.000 1.278 258 L HN 0.736 nan 8.230 nan 0.000 0.431 259 M N -0.084 119.512 119.600 -0.008 0.000 2.949 259 M HA 0.466 4.964 4.480 0.030 0.000 0.270 259 M C -0.714 175.587 176.300 0.001 0.000 1.221 259 M CA -0.776 54.523 55.300 -0.002 0.000 0.818 259 M CB 2.033 34.633 32.600 0.001 0.000 1.635 259 M HN 0.487 nan 8.290 nan 0.000 0.492 260 S N -0.314 115.389 115.700 0.005 0.000 2.584 260 S HA 0.122 4.610 4.470 0.030 0.000 0.270 260 S C 0.663 175.268 174.600 0.007 0.000 1.346 260 S CA 0.475 58.679 58.200 0.007 0.000 1.018 260 S CB 1.194 64.400 63.200 0.009 0.000 0.899 260 S HN 0.958 nan 8.310 nan 0.000 0.542 261 E N 1.699 121.905 120.200 0.010 0.000 2.110 261 E HA -0.153 4.215 4.350 0.030 0.000 0.193 261 E C 2.101 178.707 176.600 0.010 0.000 0.988 261 E CA 1.195 57.601 56.400 0.010 0.000 0.804 261 E CB -0.570 29.139 29.700 0.014 0.000 0.745 261 E HN 0.866 nan 8.360 nan 0.000 0.458 262 A N 0.920 123.746 122.820 0.011 0.000 1.930 262 A HA -0.223 4.115 4.320 0.030 0.000 0.217 262 A C 2.015 179.605 177.584 0.009 0.000 1.175 262 A CA 1.648 53.691 52.037 0.010 0.000 0.627 262 A CB -0.525 18.481 19.000 0.010 0.000 0.815 262 A HN 0.418 nan 8.150 nan 0.000 0.443 263 E N -0.023 120.182 120.200 0.008 0.000 2.051 263 E HA -0.102 4.266 4.350 0.030 0.000 0.192 263 E C 2.107 178.711 176.600 0.007 0.000 0.991 263 E CA 1.196 57.600 56.400 0.007 0.000 0.799 263 E CB -0.313 29.392 29.700 0.007 0.000 0.748 263 E HN 0.513 nan 8.360 nan 0.000 0.449 264 A N 0.401 123.225 122.820 0.006 0.000 1.917 264 A HA -0.252 4.086 4.320 0.030 0.000 0.219 264 A C 2.364 179.953 177.584 0.007 0.000 1.182 264 A CA 2.105 54.145 52.037 0.006 0.000 0.633 264 A CB -1.068 17.935 19.000 0.005 0.000 0.819 264 A HN 0.367 nan 8.150 nan 0.000 0.448 265 S N -0.671 115.034 115.700 0.008 0.000 2.356 265 S HA -0.199 4.289 4.470 0.030 0.000 0.223 265 S C 2.195 176.799 174.600 0.008 0.000 1.032 265 S CA 1.377 59.582 58.200 0.008 0.000 1.005 265 S CB -0.390 62.815 63.200 0.009 0.000 0.867 265 S HN 0.616 nan 8.310 nan 0.000 0.449 266 R N 0.460 120.964 120.500 0.008 0.000 2.096 266 R HA -0.050 4.308 4.340 0.030 0.000 0.240 266 R C 2.561 178.866 176.300 0.007 0.000 1.139 266 R CA 1.770 57.875 56.100 0.007 0.000 0.952 266 R CB -0.376 29.928 30.300 0.007 0.000 0.854 266 R HN 0.427 nan 8.270 nan 0.000 0.436 267 R N -0.555 119.950 120.500 0.008 0.000 2.276 267 R HA 0.015 4.373 4.340 0.030 0.000 0.203 267 R C 1.051 177.356 176.300 0.008 0.000 1.017 267 R CA 0.605 56.709 56.100 0.008 0.000 1.010 267 R CB 0.223 30.528 30.300 0.008 0.000 0.900 267 R HN 0.491 nan 8.270 nan 0.000 0.469 268 G N 1.410 110.215 108.800 0.008 0.000 2.147 268 G HA2 -0.272 3.706 3.960 0.030 0.000 0.244 268 G HA3 -0.272 3.706 3.960 0.030 0.000 0.244 268 G C 0.095 175.001 174.900 0.009 0.000 1.005 268 G CA -0.210 44.895 45.100 0.009 0.000 0.713 268 G HN 0.233 nan 8.290 nan 0.000 0.515 269 I N 0.382 120.958 120.570 0.009 0.000 2.441 269 I HA 0.240 4.428 4.170 0.030 0.000 0.287 269 I C 0.734 176.856 176.117 0.007 0.000 1.049 269 I CA -0.607 60.699 61.300 0.009 0.000 1.381 269 I CB 1.395 39.399 38.000 0.008 0.000 1.409 269 I HN 0.058 nan 8.210 nan 0.000 0.523 270 Q N 9.163 128.968 119.800 0.007 0.000 2.423 270 Q HA 0.322 4.680 4.340 0.030 0.000 0.235 270 Q C -2.399 173.598 176.000 -0.005 0.000 1.100 270 Q CA -1.952 53.853 55.803 0.003 0.000 0.908 270 Q CB 0.324 29.066 28.738 0.007 0.000 1.312 270 Q HN 0.235 nan 8.270 nan 0.000 0.497 271 P HA 0.008 nan 4.420 nan 0.000 0.272 271 P C 0.253 177.526 177.300 -0.044 0.000 1.223 271 P CA -0.538 62.549 63.100 -0.022 0.000 0.784 271 P CB 0.754 32.446 31.700 -0.014 0.000 0.923 272 L N 0.580 121.754 121.223 -0.081 0.000 2.265 272 L HA 0.163 4.521 4.340 0.030 0.000 0.215 272 L C 1.249 178.066 176.870 -0.087 0.000 1.117 272 L CA 1.484 56.243 54.840 -0.136 0.000 0.782 272 L CB -1.614 40.298 42.059 -0.245 0.000 0.914 272 L HN 0.715 nan 8.230 nan 0.000 0.441 273 G N -1.405 107.368 108.800 -0.046 0.000 2.340 273 G HA2 0.288 4.266 3.960 0.030 0.000 0.298 273 G HA3 0.288 4.266 3.960 0.030 0.000 0.298 273 G C -1.299 173.605 174.900 0.005 0.000 1.498 273 G CA -0.940 44.153 45.100 -0.011 0.000 0.847 273 G HN -0.010 nan 8.290 nan 0.000 0.594 274 R N 0.636 121.154 120.500 0.031 0.000 2.346 274 R HA 0.593 4.951 4.340 0.030 0.000 0.311 274 R C -0.134 176.188 176.300 0.037 0.000 0.983 274 R CA -0.868 55.252 56.100 0.033 0.000 0.880 274 R CB 0.752 31.079 30.300 0.044 0.000 1.100 274 R HN 0.415 nan 8.270 nan 0.000 0.453 275 I N 6.712 127.295 120.570 0.022 0.000 2.471 275 I HA -0.072 4.116 4.170 0.030 0.000 0.294 275 I C 1.697 177.817 176.117 0.006 0.000 1.123 275 I CA -0.113 61.199 61.300 0.021 0.000 1.336 275 I CB 1.099 39.111 38.000 0.019 0.000 1.430 275 I HN 0.640 nan 8.210 nan 0.000 0.533 276 V N 3.273 123.162 119.914 -0.042 0.000 2.649 276 V HA 0.066 4.204 4.120 0.030 0.000 0.248 276 V C 0.812 176.817 176.094 -0.148 0.000 1.054 276 V CA 1.404 63.625 62.300 -0.131 0.000 1.073 276 V CB -0.097 31.556 31.823 -0.283 0.000 0.699 276 V HN 0.804 nan 8.190 nan 0.000 0.463 277 S N -1.083 114.555 115.700 -0.103 0.000 2.627 277 S HA 0.571 5.059 4.470 0.030 0.000 0.268 277 S C -1.445 173.227 174.600 0.120 0.000 1.130 277 S CA -0.286 57.886 58.200 -0.047 0.000 0.819 277 S CB 1.194 64.269 63.200 -0.208 0.000 1.100 277 S HN 1.490 nan 8.310 nan 0.000 0.465 278 W N 0.573 121.831 121.300 -0.071 0.000 3.137 278 W HA 0.831 5.513 4.660 0.037 0.000 0.324 278 W C -1.749 174.758 176.519 -0.020 0.000 1.253 278 W CA -0.767 56.558 57.345 -0.033 0.000 1.183 278 W CB 1.028 30.477 29.460 -0.018 0.000 1.424 278 W HN 1.465 nan 8.180 nan 0.000 0.566 279 A N 1.425 124.126 122.820 -0.199 0.000 2.594 279 A HA 0.738 5.076 4.320 0.030 0.000 0.295 279 A C -1.560 175.963 177.584 -0.103 0.000 1.071 279 A CA -0.540 51.198 52.037 -0.498 0.000 0.685 279 A CB 1.864 20.696 19.000 -0.280 0.000 1.285 279 A HN 0.747 nan 8.150 nan 0.000 0.405 280 T N 0.263 114.736 114.554 -0.135 0.000 2.916 280 T HA 0.653 5.021 4.350 0.030 0.000 0.298 280 T C -1.530 173.177 174.700 0.011 0.000 1.031 280 T CA -0.264 61.885 62.100 0.081 0.000 0.993 280 T CB 1.077 70.101 68.868 0.259 0.000 1.045 280 T HN 1.174 nan 8.240 nan 0.000 0.454 281 V N 2.743 122.676 119.914 0.032 0.000 3.049 281 V HA 0.836 4.974 4.120 0.030 0.000 0.309 281 V C 0.762 176.876 176.094 0.034 0.000 1.148 281 V CA -0.877 61.432 62.300 0.014 0.000 0.990 281 V CB 2.252 34.072 31.823 -0.005 0.000 1.039 281 V HN 1.073 nan 8.190 nan 0.000 0.430 282 G N 0.796 109.611 108.800 0.026 0.000 2.451 282 G HA2 0.726 4.704 3.960 0.030 0.000 0.303 282 G HA3 0.726 4.704 3.960 0.030 0.000 0.303 282 G C -0.606 174.308 174.900 0.024 0.000 1.166 282 G CA -0.141 44.976 45.100 0.029 0.000 0.884 282 G HN 1.252 nan 8.290 nan 0.000 0.514 283 V N -1.812 118.120 119.914 0.030 0.000 3.182 283 V HA 0.569 4.707 4.120 0.030 0.000 0.308 283 V C -0.506 175.606 176.094 0.030 0.000 1.240 283 V CA -1.350 60.969 62.300 0.032 0.000 1.063 283 V CB 1.763 33.613 31.823 0.044 0.000 1.076 283 V HN 0.607 nan 8.190 nan 0.000 0.446 284 D N 1.973 122.393 120.400 0.034 0.000 2.531 284 D HA 0.158 4.816 4.640 0.030 0.000 0.239 284 D C -1.578 174.765 176.300 0.073 0.000 1.144 284 D CA -0.872 53.153 54.000 0.041 0.000 0.869 284 D CB 1.933 42.758 40.800 0.040 0.000 1.160 284 D HN 0.411 nan 8.370 nan 0.000 0.484 285 P HA -0.172 nan 4.420 nan 0.000 0.216 285 P C 1.099 178.516 177.300 0.194 0.000 1.150 285 P CA 1.415 64.628 63.100 0.190 0.000 0.843 285 P CB 0.224 32.099 31.700 0.292 0.000 0.787 286 K N -0.466 120.017 120.400 0.137 0.000 2.152 286 K HA -0.063 4.275 4.320 0.030 0.000 0.206 286 K C 0.977 177.600 176.600 0.038 0.000 1.048 286 K CA 1.446 57.752 56.287 0.031 0.000 0.933 286 K CB -0.289 32.128 32.500 -0.139 0.000 0.721 286 K HN 0.172 nan 8.250 nan 0.000 0.447 287 V N -0.704 119.236 119.914 0.044 0.000 2.699 287 V HA 0.132 4.270 4.120 0.030 0.000 0.311 287 V C 0.881 177.000 176.094 0.042 0.000 1.160 287 V CA -0.530 61.792 62.300 0.035 0.000 1.313 287 V CB 0.101 31.963 31.823 0.064 0.000 1.553 287 V HN 0.135 nan 8.190 nan 0.000 0.630 288 M N 0.674 120.306 119.600 0.054 0.000 2.267 288 M HA 0.167 4.665 4.480 0.030 0.000 0.263 288 M C 1.733 178.061 176.300 0.045 0.000 1.063 288 M CA 2.526 57.866 55.300 0.066 0.000 1.090 288 M CB -1.265 31.391 32.600 0.094 0.000 1.392 288 M HN 0.322 nan 8.290 nan 0.000 0.422 289 G N 0.005 108.815 108.800 0.018 0.000 2.559 289 G HA2 -0.117 3.862 3.960 0.030 0.000 0.216 289 G HA3 -0.117 3.862 3.960 0.030 0.000 0.216 289 G C 1.533 176.409 174.900 -0.041 0.000 1.126 289 G CA 1.067 46.170 45.100 0.004 0.000 0.778 289 G HN 0.707 nan 8.290 nan 0.000 0.543 290 T N -2.187 112.346 114.554 -0.036 0.000 3.088 290 T HA 0.195 4.563 4.350 0.030 0.000 0.259 290 T C 2.375 177.071 174.700 -0.006 0.000 1.122 290 T CA 1.025 63.097 62.100 -0.048 0.000 1.095 290 T CB 0.042 68.923 68.868 0.022 0.000 0.930 290 T HN 0.163 nan 8.240 nan 0.000 0.508 291 G N 2.992 111.805 108.800 0.021 0.000 2.606 291 G HA2 -0.225 3.753 3.960 0.030 0.000 0.221 291 G HA3 -0.225 3.753 3.960 0.030 0.000 0.221 291 G C -0.553 174.370 174.900 0.038 0.000 1.152 291 G CA 1.052 46.175 45.100 0.039 0.000 0.765 291 G HN 0.482 nan 8.290 nan 0.000 0.595 292 P HA -0.011 nan 4.420 nan 0.000 0.221 292 P C 1.779 179.096 177.300 0.028 0.000 1.145 292 P CA 0.591 63.728 63.100 0.063 0.000 0.795 292 P CB -0.018 31.738 31.700 0.092 0.000 0.775 293 I N 0.976 121.534 120.570 -0.020 0.000 2.094 293 I HA -0.130 4.058 4.170 0.030 0.000 0.234 293 I C -0.300 175.802 176.117 -0.025 0.000 1.063 293 I CA 1.800 63.068 61.300 -0.055 0.000 1.328 293 I CB -2.073 35.901 38.000 -0.044 0.000 1.058 293 I HN 0.029 nan 8.210 nan 0.000 0.400 294 P HA -0.174 nan 4.420 nan 0.000 0.217 294 P C 1.373 178.672 177.300 -0.002 0.000 1.150 294 P CA 2.060 65.158 63.100 -0.003 0.000 0.832 294 P CB 0.003 31.706 31.700 0.005 0.000 0.787 295 A N 0.509 123.340 122.820 0.017 0.000 1.877 295 A HA -0.135 4.203 4.320 0.030 0.000 0.216 295 A C 2.519 180.127 177.584 0.039 0.000 1.186 295 A CA 2.237 54.291 52.037 0.027 0.000 0.620 295 A CB -1.503 17.535 19.000 0.064 0.000 0.822 295 A HN 0.197 nan 8.150 nan 0.000 0.443 296 S N -0.388 115.353 115.700 0.068 0.000 2.356 296 S HA -0.149 4.339 4.470 0.030 0.000 0.223 296 S C 2.055 176.692 174.600 0.062 0.000 1.032 296 S CA 1.351 59.616 58.200 0.110 0.000 1.005 296 S CB -0.340 62.969 63.200 0.181 0.000 0.867 296 S HN 0.588 nan 8.310 nan 0.000 0.449 297 R N 1.116 121.622 120.500 0.010 0.000 2.091 297 R HA -0.090 4.268 4.340 0.030 0.000 0.238 297 R C 2.380 178.676 176.300 -0.007 0.000 1.136 297 R CA 1.391 57.491 56.100 -0.001 0.000 0.959 297 R CB -0.246 30.041 30.300 -0.022 0.000 0.856 297 R HN 0.116 nan 8.270 nan 0.000 0.437 298 K N 1.019 121.403 120.400 -0.027 0.000 2.026 298 K HA -0.042 4.296 4.320 0.030 0.000 0.208 298 K C 1.854 178.400 176.600 -0.091 0.000 1.048 298 K CA 1.812 58.059 56.287 -0.067 0.000 0.929 298 K CB -0.544 31.902 32.500 -0.091 0.000 0.713 298 K HN 0.143 nan 8.250 nan 0.000 0.439 299 A N 0.637 123.414 122.820 -0.071 0.000 1.940 299 A HA -0.119 4.219 4.320 0.030 0.000 0.219 299 A C 2.307 179.837 177.584 -0.089 0.000 1.176 299 A CA 1.685 53.671 52.037 -0.084 0.000 0.631 299 A CB -0.643 18.352 19.000 -0.009 0.000 0.814 299 A HN 0.329 nan 8.150 nan 0.000 0.446 300 L N -1.204 120.016 121.223 -0.005 0.000 2.109 300 L HA -0.131 4.227 4.340 0.030 0.000 0.207 300 L C 2.631 179.499 176.870 -0.004 0.000 1.086 300 L CA 1.504 56.371 54.840 0.044 0.000 0.760 300 L CB -0.415 41.742 42.059 0.164 0.000 0.910 300 L HN 0.577 nan 8.230 nan 0.000 0.437 301 E N 0.567 120.757 120.200 -0.018 0.000 2.077 301 E HA -0.242 4.126 4.350 0.030 0.000 0.193 301 E C 2.339 178.898 176.600 -0.067 0.000 0.989 301 E CA 1.141 57.526 56.400 -0.024 0.000 0.800 301 E CB 0.107 29.788 29.700 -0.032 0.000 0.746 301 E HN 0.348 nan 8.360 nan 0.000 0.452 302 R N -0.248 120.184 120.500 -0.113 0.000 2.105 302 R HA -0.112 4.246 4.340 0.030 0.000 0.239 302 R C 2.273 178.456 176.300 -0.195 0.000 1.135 302 R CA 1.156 57.167 56.100 -0.150 0.000 0.967 302 R CB -0.209 29.977 30.300 -0.189 0.000 0.861 302 R HN 0.162 nan 8.270 nan 0.000 0.442 303 A N -0.217 122.419 122.820 -0.305 0.000 2.067 303 A HA 0.145 4.483 4.320 0.030 0.000 0.217 303 A C 1.411 178.768 177.584 -0.378 0.000 1.156 303 A CA 0.957 52.663 52.037 -0.550 0.000 0.683 303 A CB -0.047 18.247 19.000 -1.176 0.000 0.808 303 A HN 0.459 nan 8.150 nan 0.000 0.455 304 G N -2.927 105.798 108.800 -0.125 0.000 2.149 304 G HA2 -0.202 3.777 3.960 0.030 0.000 0.235 304 G HA3 -0.202 3.777 3.960 0.030 0.000 0.235 304 G C -0.431 174.646 174.900 0.294 0.000 1.018 304 G CA 0.126 45.266 45.100 0.067 0.000 0.728 304 G HN 0.343 nan 8.290 nan 0.000 0.508 305 W N 0.519 121.834 121.300 0.025 0.000 2.606 305 W HA 0.685 5.361 4.660 0.027 0.000 0.332 305 W C 0.542 177.083 176.519 0.036 0.000 1.052 305 W CA -1.836 55.529 57.345 0.034 0.000 1.223 305 W CB 1.056 30.544 29.460 0.046 0.000 1.383 305 W HN 0.040 nan 8.180 nan 0.000 0.524 306 K N 2.206 122.747 120.400 0.234 0.000 2.126 306 K HA 0.275 4.613 4.320 0.030 0.000 0.257 306 K C 1.342 178.041 176.600 0.164 0.000 1.007 306 K CA -0.600 55.776 56.287 0.148 0.000 0.928 306 K CB 1.340 33.890 32.500 0.084 0.000 1.013 306 K HN 0.333 nan 8.250 nan 0.000 0.473 307 I N 1.213 121.869 120.570 0.143 0.000 2.194 307 I HA -0.263 3.925 4.170 0.030 0.000 0.246 307 I C 2.152 178.369 176.117 0.166 0.000 1.093 307 I CA 1.733 63.142 61.300 0.182 0.000 1.355 307 I CB -0.519 37.550 38.000 0.116 0.000 1.046 307 I HN 0.935 nan 8.210 nan 0.000 0.413 308 G N 0.179 109.040 108.800 0.101 0.000 2.527 308 G HA2 -0.220 3.758 3.960 0.030 0.000 0.219 308 G HA3 -0.220 3.758 3.960 0.030 0.000 0.219 308 G C 1.106 176.011 174.900 0.008 0.000 1.117 308 G CA 0.703 45.841 45.100 0.063 0.000 0.759 308 G HN 0.338 nan 8.290 nan 0.000 0.556 309 D N 0.113 120.497 120.400 -0.026 0.000 2.269 309 D HA 0.022 4.680 4.640 0.030 0.000 0.208 309 D C 1.308 177.475 176.300 -0.223 0.000 0.963 309 D CA 0.117 54.017 54.000 -0.167 0.000 0.864 309 D CB 0.070 40.686 40.800 -0.307 0.000 0.936 309 D HN 0.257 nan 8.370 nan 0.000 0.505 310 L N 1.516 122.682 121.223 -0.096 0.000 2.416 310 L HA 0.051 4.410 4.340 0.030 0.000 0.272 310 L C 1.223 178.041 176.870 -0.087 0.000 1.161 310 L CA -0.074 54.712 54.840 -0.089 0.000 0.845 310 L CB 0.863 42.959 42.059 0.062 0.000 1.119 310 L HN -0.185 nan 8.230 nan 0.000 0.464 311 D N 2.092 122.425 120.400 -0.112 0.000 2.338 311 D HA 0.177 4.835 4.640 0.030 0.000 0.208 311 D C -0.074 176.179 176.300 -0.078 0.000 0.997 311 D CA 0.692 54.640 54.000 -0.088 0.000 0.880 311 D CB 0.906 41.651 40.800 -0.093 0.000 0.980 311 D HN 0.134 nan 8.370 nan 0.000 0.509 312 L N 0.292 121.465 121.223 -0.083 0.000 2.466 312 L HA 0.410 4.768 4.340 0.030 0.000 0.258 312 L C -1.654 175.132 176.870 -0.140 0.000 0.973 312 L CA -0.790 53.990 54.840 -0.099 0.000 0.826 312 L CB 2.702 44.724 42.059 -0.062 0.000 1.372 312 L HN -0.340 nan 8.230 nan 0.000 0.409 313 V N 2.954 122.737 119.914 -0.219 0.000 2.668 313 V HA 0.513 4.651 4.120 0.030 0.000 0.304 313 V C -1.077 174.872 176.094 -0.242 0.000 1.071 313 V CA -0.713 61.384 62.300 -0.339 0.000 0.894 313 V CB 2.038 33.383 31.823 -0.795 0.000 1.008 313 V HN 0.639 nan 8.190 nan 0.000 0.425 314 E N 3.422 123.537 120.200 -0.142 0.000 2.092 314 E HA 0.637 5.005 4.350 0.030 0.000 0.271 314 E C -0.329 176.247 176.600 -0.039 0.000 0.919 314 E CA -0.270 56.091 56.400 -0.066 0.000 0.760 314 E CB 2.095 31.795 29.700 0.000 0.000 1.106 314 E HN 0.770 nan 8.360 nan 0.000 0.408 315 A N 4.134 126.942 122.820 -0.020 0.000 2.273 315 A HA 0.304 4.642 4.320 0.030 0.000 0.315 315 A C 0.084 177.720 177.584 0.087 0.000 1.256 315 A CA -0.787 51.296 52.037 0.077 0.000 0.851 315 A CB 0.328 19.435 19.000 0.179 0.000 1.172 315 A HN 0.480 nan 8.150 nan 0.000 0.508 316 N N 1.919 120.661 118.700 0.071 0.000 2.483 316 N HA 0.100 4.858 4.740 0.030 0.000 0.264 316 N C -0.270 175.253 175.510 0.021 0.000 1.197 316 N CA 0.340 53.412 53.050 0.037 0.000 0.927 316 N CB 0.470 38.964 38.487 0.012 0.000 1.065 316 N HN 0.610 nan 8.380 nan 0.000 0.461 317 E N 2.779 122.995 120.200 0.026 0.000 1.856 317 E HA 0.193 4.561 4.350 0.030 0.000 0.263 317 E C 0.416 176.931 176.600 -0.141 0.000 1.137 317 E CA -0.428 55.994 56.400 0.036 0.000 1.007 317 E CB 0.327 30.133 29.700 0.176 0.000 1.117 317 E HN 0.663 nan 8.360 nan 0.000 0.438 318 A N 3.211 125.894 122.820 -0.229 0.000 1.898 318 A HA -0.030 4.309 4.320 0.030 0.000 0.216 318 A C 0.302 177.406 177.584 -0.800 0.000 1.181 318 A CA 1.110 52.838 52.037 -0.515 0.000 0.620 318 A CB 0.057 18.902 19.000 -0.258 0.000 0.819 318 A HN 0.449 nan 8.150 nan 0.000 0.442 319 F N -4.340 115.578 119.950 -0.053 0.000 2.608 319 F HA 0.558 5.104 4.527 0.032 0.000 0.309 319 F C 0.999 176.755 175.800 -0.074 0.000 1.103 319 F CA -0.472 57.513 58.000 -0.025 0.000 0.954 319 F CB 1.467 40.439 39.000 -0.046 0.000 1.267 319 F HN 0.038 nan 8.300 nan 0.000 0.444 320 A N 1.753 124.657 122.820 0.139 0.000 1.908 320 A HA -0.063 4.275 4.320 0.030 0.000 0.218 320 A C 2.265 179.711 177.584 -0.230 0.000 1.181 320 A CA 2.320 54.301 52.037 -0.092 0.000 0.627 320 A CB -1.103 17.956 19.000 0.100 0.000 0.818 320 A HN 0.981 nan 8.150 nan 0.000 0.445 321 A N 0.240 123.023 122.820 -0.062 0.000 1.884 321 A HA -0.312 4.026 4.320 0.030 0.000 0.219 321 A C 2.158 179.624 177.584 -0.197 0.000 1.197 321 A CA 2.622 54.592 52.037 -0.111 0.000 0.637 321 A CB -0.748 18.206 19.000 -0.077 0.000 0.827 321 A HN 0.771 nan 8.150 nan 0.000 0.450 322 Q N -0.580 119.136 119.800 -0.139 0.000 2.137 322 Q HA 0.321 4.679 4.340 0.030 0.000 0.198 322 Q C 1.903 177.763 176.000 -0.233 0.000 0.960 322 Q CA 1.809 57.498 55.803 -0.190 0.000 0.847 322 Q CB -0.985 27.708 28.738 -0.075 0.000 0.915 322 Q HN 0.488 nan 8.270 nan 0.000 0.448 323 A N 0.705 123.389 122.820 -0.226 0.000 1.917 323 A HA -0.215 4.123 4.320 0.030 0.000 0.219 323 A C 2.329 179.695 177.584 -0.362 0.000 1.182 323 A CA 1.625 53.504 52.037 -0.264 0.000 0.633 323 A CB -1.272 17.514 19.000 -0.357 0.000 0.819 323 A HN 0.626 nan 8.150 nan 0.000 0.448 324 C N -1.251 117.738 119.300 -0.518 0.000 2.440 324 C HA 0.117 4.595 4.460 0.030 0.000 0.278 324 C C 3.319 178.128 174.990 -0.303 0.000 1.295 324 C CA 0.637 59.435 59.018 -0.366 0.000 1.738 324 C CB -1.361 26.188 27.740 -0.319 0.000 1.987 324 C HN 0.713 nan 8.230 nan 0.000 0.492 325 A N 0.434 122.967 122.820 -0.478 0.000 1.873 325 A HA -0.081 4.257 4.320 0.030 0.000 0.215 325 A C 2.290 179.398 177.584 -0.794 0.000 1.186 325 A CA 2.050 53.524 52.037 -0.938 0.000 0.616 325 A CB -0.797 17.288 19.000 -1.524 0.000 0.823 325 A HN 0.343 nan 8.150 nan 0.000 0.442 326 V N 1.141 120.763 119.914 -0.487 0.000 2.282 326 V HA -0.306 3.832 4.120 0.030 0.000 0.249 326 V C 2.332 178.303 176.094 -0.205 0.000 1.057 326 V CA 2.323 64.453 62.300 -0.284 0.000 1.032 326 V CB -0.998 30.773 31.823 -0.087 0.000 0.645 326 V HN 0.562 nan 8.190 nan 0.000 0.447 327 N N -0.147 118.523 118.700 -0.051 0.000 2.188 327 N HA -0.126 4.632 4.740 0.030 0.000 0.184 327 N C 1.850 177.333 175.510 -0.046 0.000 1.018 327 N CA 1.214 54.325 53.050 0.101 0.000 0.858 327 N CB -0.279 38.358 38.487 0.250 0.000 0.989 327 N HN 0.488 nan 8.380 nan 0.000 0.426 328 K N 0.637 120.999 120.400 -0.064 0.000 2.026 328 K HA -0.112 4.226 4.320 0.030 0.000 0.208 328 K C 1.639 178.251 176.600 0.019 0.000 1.048 328 K CA 1.197 57.495 56.287 0.018 0.000 0.929 328 K CB -0.069 32.496 32.500 0.107 0.000 0.713 328 K HN 0.177 nan 8.250 nan 0.000 0.439 329 D N 0.789 121.175 120.400 -0.024 0.000 2.084 329 D HA -0.152 4.506 4.640 0.030 0.000 0.196 329 D C 1.935 178.155 176.300 -0.133 0.000 0.985 329 D CA 1.152 55.179 54.000 0.046 0.000 0.826 329 D CB 0.048 40.904 40.800 0.093 0.000 0.978 329 D HN 0.119 nan 8.370 nan 0.000 0.456 330 L N 0.062 121.071 121.223 -0.356 0.000 2.083 330 L HA -0.043 4.315 4.340 0.030 0.000 0.209 330 L C 2.017 178.626 176.870 -0.435 0.000 1.083 330 L CA 1.119 55.606 54.840 -0.587 0.000 0.752 330 L CB -0.712 40.535 42.059 -1.352 0.000 0.899 330 L HN 0.332 nan 8.230 nan 0.000 0.433 331 G N -0.519 108.086 108.800 -0.326 0.000 2.153 331 G HA2 -0.260 3.718 3.960 0.030 0.000 0.252 331 G HA3 -0.260 3.718 3.960 0.030 0.000 0.252 331 G C -0.087 174.834 174.900 0.036 0.000 0.994 331 G CA 0.256 45.303 45.100 -0.090 0.000 0.698 331 G HN 0.400 nan 8.290 nan 0.000 0.521 332 W N 0.407 121.731 121.300 0.040 0.000 2.137 332 W HA 0.595 5.274 4.660 0.032 0.000 0.344 332 W C 0.112 176.652 176.519 0.035 0.000 1.286 332 W CA -2.371 54.995 57.345 0.036 0.000 1.240 332 W CB 0.236 29.720 29.460 0.040 0.000 1.141 332 W HN 0.107 nan 8.180 nan 0.000 0.579 333 D N 4.232 124.810 120.400 0.298 0.000 2.451 333 D HA -0.025 4.633 4.640 0.030 0.000 0.254 333 D C -0.864 175.522 176.300 0.143 0.000 1.204 333 D CA -1.511 52.589 54.000 0.166 0.000 0.896 333 D CB 1.058 41.912 40.800 0.090 0.000 1.136 333 D HN 0.187 nan 8.370 nan 0.000 0.499 334 P HA -0.155 nan 4.420 nan 0.000 0.225 334 P C 1.140 178.465 177.300 0.041 0.000 1.148 334 P CA 0.697 63.876 63.100 0.131 0.000 0.779 334 P CB 0.080 31.875 31.700 0.160 0.000 0.780 335 S N 0.456 116.172 115.700 0.026 0.000 2.481 335 S HA -0.098 4.390 4.470 0.030 0.000 0.231 335 S C 1.824 176.403 174.600 -0.035 0.000 0.996 335 S CA 0.675 58.871 58.200 -0.006 0.000 0.942 335 S CB -1.429 61.771 63.200 0.001 0.000 0.768 335 S HN 0.359 nan 8.310 nan 0.000 0.520 336 I N -0.927 119.610 120.570 -0.055 0.000 3.928 336 I HA 0.444 4.632 4.170 0.030 0.000 0.335 336 I C -0.595 175.427 176.117 -0.158 0.000 1.325 336 I CA -0.530 60.713 61.300 -0.094 0.000 1.107 336 I CB 0.409 38.354 38.000 -0.091 0.000 1.014 336 I HN -0.020 nan 8.210 nan 0.000 0.400 337 V N 2.576 122.397 119.914 -0.155 0.000 2.398 337 V HA 0.342 4.480 4.120 0.030 0.000 0.286 337 V C 0.021 176.058 176.094 -0.094 0.000 1.026 337 V CA -0.687 61.496 62.300 -0.194 0.000 0.868 337 V CB 0.799 32.489 31.823 -0.220 0.000 0.982 337 V HN 0.475 nan 8.190 nan 0.000 0.443 338 N N 2.632 121.286 118.700 -0.078 0.000 2.699 338 N HA -0.156 4.602 4.740 0.030 0.000 0.256 338 N C 0.945 176.433 175.510 -0.036 0.000 0.993 338 N CA 0.794 53.827 53.050 -0.028 0.000 0.759 338 N CB -0.925 37.559 38.487 -0.005 0.000 0.906 338 N HN 0.509 nan 8.380 nan 0.000 0.541 339 V N -0.270 119.618 119.914 -0.043 0.000 2.469 339 V HA -0.220 3.918 4.120 0.030 0.000 0.251 339 V C 1.406 177.470 176.094 -0.051 0.000 1.064 339 V CA 1.780 64.049 62.300 -0.051 0.000 1.066 339 V CB -0.101 31.690 31.823 -0.052 0.000 0.667 339 V HN 0.514 nan 8.190 nan 0.000 0.461 340 N N 0.088 118.776 118.700 -0.020 0.000 2.321 340 N HA 0.348 5.106 4.740 0.030 0.000 0.242 340 N C 0.550 176.126 175.510 0.111 0.000 1.141 340 N CA 0.876 53.911 53.050 -0.025 0.000 0.864 340 N CB 0.740 39.179 38.487 -0.080 0.000 1.100 340 N HN 0.508 nan 8.380 nan 0.000 0.510 341 G N -0.920 107.909 108.800 0.048 0.000 2.795 341 G HA2 0.061 4.039 3.960 0.030 0.000 0.664 341 G HA3 0.061 4.039 3.960 0.030 0.000 0.664 341 G C -0.107 174.836 174.900 0.070 0.000 1.381 341 G CA -0.552 44.576 45.100 0.047 0.000 0.853 341 G HN 0.491 nan 8.290 nan 0.000 0.545 342 G N -2.090 106.734 108.800 0.039 0.000 3.211 342 G HA2 0.829 4.808 3.960 0.030 0.000 0.262 342 G HA3 0.829 4.808 3.960 0.030 0.000 0.262 342 G C 1.062 175.999 174.900 0.063 0.000 1.352 342 G CA 0.898 46.032 45.100 0.057 0.000 1.004 342 G HN 2.009 nan 8.290 nan 0.000 0.559 343 A N -0.865 121.992 122.820 0.062 0.000 2.119 343 A HA 0.145 4.483 4.320 0.030 0.000 0.217 343 A C 2.197 179.843 177.584 0.104 0.000 1.153 343 A CA 0.826 52.904 52.037 0.068 0.000 0.692 343 A CB -0.500 18.510 19.000 0.016 0.000 0.799 343 A HN 0.498 nan 8.150 nan 0.000 0.458 344 I N -0.509 120.116 120.570 0.092 0.000 2.286 344 I HA -0.299 3.889 4.170 0.030 0.000 0.248 344 I C 2.846 179.025 176.117 0.103 0.000 1.115 344 I CA 1.223 62.590 61.300 0.111 0.000 1.392 344 I CB -0.168 37.901 38.000 0.115 0.000 1.065 344 I HN 0.389 nan 8.210 nan 0.000 0.418 345 A N 0.484 123.340 122.820 0.059 0.000 1.887 345 A HA 0.031 4.369 4.320 0.030 0.000 0.212 345 A C 2.192 179.833 177.584 0.094 0.000 1.198 345 A CA 0.888 52.927 52.037 0.004 0.000 0.628 345 A CB -0.481 18.524 19.000 0.008 0.000 0.847 345 A HN 0.312 nan 8.150 nan 0.000 0.449 346 I N -1.098 119.548 120.570 0.128 0.000 2.584 346 I HA 0.234 4.422 4.170 0.030 0.000 0.255 346 I C 1.249 177.491 176.117 0.208 0.000 1.145 346 I CA 0.959 62.317 61.300 0.096 0.000 1.462 346 I CB -0.149 37.833 38.000 -0.030 0.000 1.102 346 I HN 0.513 nan 8.210 nan 0.000 0.433 347 G N 0.272 109.227 108.800 0.259 0.000 2.497 347 G HA2 -0.153 3.825 3.960 0.030 0.000 0.686 347 G HA3 -0.153 3.825 3.960 0.030 0.000 0.686 347 G C -1.054 173.886 174.900 0.067 0.000 1.288 347 G CA -0.784 44.355 45.100 0.065 0.000 0.899 347 G HN 0.320 nan 8.290 nan 0.000 0.608 348 H N 1.221 120.207 119.070 -0.140 0.000 2.488 348 H HA 0.546 5.120 4.556 0.030 0.000 0.237 348 H C -2.355 172.913 175.328 -0.101 0.000 1.395 348 H CA -1.705 54.280 56.048 -0.105 0.000 1.491 348 H CB 1.451 31.141 29.762 -0.121 0.000 1.567 348 H HN 0.421 nan 8.280 nan 0.000 0.508 349 P HA 0.064 nan 4.420 nan 0.000 0.268 349 P C 1.240 178.339 177.300 -0.335 0.000 1.541 349 P CA 0.008 62.972 63.100 -0.228 0.000 1.093 349 P CB 0.324 31.959 31.700 -0.108 0.000 1.551 350 I N 2.630 122.925 120.570 -0.459 0.000 2.094 350 I HA -0.340 3.848 4.170 0.030 0.000 0.236 350 I C 2.497 178.467 176.117 -0.244 0.000 1.016 350 I CA 2.416 63.423 61.300 -0.489 0.000 1.294 350 I CB -1.394 36.445 38.000 -0.268 0.000 1.006 350 I HN 0.320 nan 8.210 nan 0.000 0.397 351 G N -0.395 108.314 108.800 -0.151 0.000 2.443 351 G HA2 -0.044 3.934 3.960 0.030 0.000 0.219 351 G HA3 -0.044 3.934 3.960 0.030 0.000 0.219 351 G C 1.712 176.562 174.900 -0.083 0.000 1.131 351 G CA 0.741 45.785 45.100 -0.093 0.000 0.775 351 G HN 0.563 nan 8.290 nan 0.000 0.547 352 A N 0.318 123.079 122.820 -0.097 0.000 2.021 352 A HA 0.201 4.539 4.320 0.030 0.000 0.216 352 A C 2.478 180.036 177.584 -0.044 0.000 1.163 352 A CA 1.624 53.617 52.037 -0.074 0.000 0.676 352 A CB -0.552 18.400 19.000 -0.081 0.000 0.818 352 A HN 0.341 nan 8.150 nan 0.000 0.453 353 S N 0.077 115.751 115.700 -0.044 0.000 2.378 353 S HA -0.188 4.300 4.470 0.030 0.000 0.229 353 S C 2.048 176.683 174.600 0.059 0.000 1.052 353 S CA 2.237 60.462 58.200 0.042 0.000 1.084 353 S CB -0.703 62.582 63.200 0.142 0.000 0.950 353 S HN 0.723 nan 8.310 nan 0.000 0.440 354 G N -0.020 108.808 108.800 0.048 0.000 2.448 354 G HA2 0.071 4.049 3.960 0.030 0.000 0.219 354 G HA3 0.071 4.049 3.960 0.030 0.000 0.219 354 G C 1.531 176.448 174.900 0.028 0.000 1.127 354 G CA 0.932 46.060 45.100 0.046 0.000 0.766 354 G HN 0.717 nan 8.290 nan 0.000 0.552 355 A N 0.070 122.895 122.820 0.008 0.000 1.975 355 A HA 0.212 4.551 4.320 0.030 0.000 0.215 355 A C 2.334 179.933 177.584 0.026 0.000 1.170 355 A CA 1.081 53.121 52.037 0.004 0.000 0.656 355 A CB -0.282 18.706 19.000 -0.021 0.000 0.821 355 A HN 0.197 nan 8.150 nan 0.000 0.449 356 R N 0.924 121.438 120.500 0.024 0.000 2.080 356 R HA -0.165 4.193 4.340 0.030 0.000 0.236 356 R C 2.048 178.380 176.300 0.055 0.000 1.137 356 R CA 2.234 58.353 56.100 0.032 0.000 0.943 356 R CB -0.741 29.570 30.300 0.019 0.000 0.846 356 R HN 0.741 nan 8.270 nan 0.000 0.431 357 I N -1.177 119.428 120.570 0.058 0.000 2.439 357 I HA -0.144 4.044 4.170 0.030 0.000 0.251 357 I C 2.237 178.395 176.117 0.068 0.000 1.139 357 I CA 0.818 62.159 61.300 0.067 0.000 1.438 357 I CB -0.450 37.588 38.000 0.063 0.000 1.085 357 I HN 0.012 nan 8.210 nan 0.000 0.427 358 L N 2.250 123.508 121.223 0.057 0.000 2.043 358 L HA -0.241 4.117 4.340 0.030 0.000 0.212 358 L C 2.263 179.173 176.870 0.068 0.000 1.075 358 L CA 1.924 56.794 54.840 0.049 0.000 0.752 358 L CB -1.320 40.757 42.059 0.030 0.000 0.891 358 L HN 0.344 nan 8.230 nan 0.000 0.432 359 N N -1.421 117.342 118.700 0.105 0.000 2.084 359 N HA -0.165 4.593 4.740 0.030 0.000 0.190 359 N C 1.548 177.223 175.510 0.276 0.000 1.030 359 N CA 2.011 55.186 53.050 0.208 0.000 0.849 359 N CB -0.039 38.578 38.487 0.216 0.000 1.012 359 N HN 0.457 nan 8.380 nan 0.000 0.423 360 T N 2.062 116.738 114.554 0.204 0.000 2.746 360 T HA -0.118 4.250 4.350 0.030 0.000 0.267 360 T C 2.007 176.809 174.700 0.169 0.000 1.039 360 T CA 0.540 62.778 62.100 0.229 0.000 1.142 360 T CB -0.344 68.648 68.868 0.207 0.000 0.866 360 T HN 0.098 nan 8.240 nan 0.000 0.444 361 L N 1.027 122.311 121.223 0.101 0.000 1.989 361 L HA -0.047 4.311 4.340 0.030 0.000 0.211 361 L C 2.208 179.093 176.870 0.025 0.000 1.071 361 L CA 1.671 56.542 54.840 0.051 0.000 0.749 361 L CB -0.668 41.410 42.059 0.032 0.000 0.890 361 L HN 0.245 nan 8.230 nan 0.000 0.431 362 L N -1.946 119.270 121.223 -0.012 0.000 2.046 362 L HA -0.223 4.135 4.340 0.030 0.000 0.208 362 L C 2.352 179.100 176.870 -0.204 0.000 1.077 362 L CA 1.295 56.047 54.840 -0.147 0.000 0.747 362 L CB -0.569 41.325 42.059 -0.274 0.000 0.896 362 L HN 0.206 nan 8.230 nan 0.000 0.432 363 F N -0.076 119.895 119.950 0.035 0.000 2.293 363 F HA -0.116 4.410 4.527 -0.000 0.000 0.297 363 F C 2.573 178.382 175.800 0.015 0.000 1.089 363 F CA 1.010 59.028 58.000 0.031 0.000 1.377 363 F CB -0.166 38.862 39.000 0.048 0.000 1.051 363 F HN 0.037 nan 8.300 nan 0.000 0.511 364 E N 0.362 120.649 120.200 0.146 0.000 2.072 364 E HA -0.159 4.209 4.350 0.030 0.000 0.190 364 E C 2.176 178.790 176.600 0.023 0.000 0.982 364 E CA 1.326 57.765 56.400 0.064 0.000 0.803 364 E CB -0.281 29.444 29.700 0.041 0.000 0.755 364 E HN 0.305 nan 8.360 nan 0.000 0.453 365 M N 0.325 119.927 119.600 0.005 0.000 2.088 365 M HA -0.254 4.245 4.480 0.030 0.000 0.256 365 M C 2.418 178.709 176.300 -0.015 0.000 1.071 365 M CA 2.133 57.424 55.300 -0.015 0.000 1.097 365 M CB -0.370 32.215 32.600 -0.024 0.000 1.315 365 M HN 0.027 nan 8.290 nan 0.000 0.406 366 K N 0.202 120.589 120.400 -0.022 0.000 2.063 366 K HA -0.240 4.098 4.320 0.030 0.000 0.208 366 K C 2.094 178.705 176.600 0.020 0.000 1.048 366 K CA 1.742 58.025 56.287 -0.007 0.000 0.928 366 K CB -0.154 32.339 32.500 -0.013 0.000 0.713 366 K HN 0.189 nan 8.250 nan 0.000 0.442 367 R N 0.828 121.351 120.500 0.038 0.000 2.083 367 R HA -0.163 4.195 4.340 0.030 0.000 0.237 367 R C 2.188 178.491 176.300 0.006 0.000 1.137 367 R CA 2.196 58.315 56.100 0.030 0.000 0.951 367 R CB -0.116 30.204 30.300 0.034 0.000 0.851 367 R HN 0.302 nan 8.270 nan 0.000 0.434 368 R N -1.351 119.147 120.500 -0.003 0.000 2.362 368 R HA 0.217 4.575 4.340 0.030 0.000 0.227 368 R C 0.653 176.944 176.300 -0.015 0.000 0.905 368 R CA 0.610 56.702 56.100 -0.013 0.000 1.067 368 R CB 0.407 30.694 30.300 -0.021 0.000 1.078 368 R HN 0.283 nan 8.270 nan 0.000 0.516 369 G N 0.718 109.511 108.800 -0.012 0.000 2.198 369 G HA2 -0.287 3.691 3.960 0.030 0.000 0.257 369 G HA3 -0.287 3.691 3.960 0.030 0.000 0.257 369 G C 0.141 175.027 174.900 -0.024 0.000 1.042 369 G CA 0.076 45.166 45.100 -0.016 0.000 0.791 369 G HN 0.679 nan 8.290 nan 0.000 0.502 370 A N -0.809 121.995 122.820 -0.027 0.000 2.363 370 A HA 0.768 5.106 4.320 0.030 0.000 0.270 370 A C 1.251 178.812 177.584 -0.039 0.000 1.121 370 A CA 0.523 52.536 52.037 -0.039 0.000 0.800 370 A CB 0.421 19.396 19.000 -0.040 0.000 1.052 370 A HN 0.552 nan 8.150 nan 0.000 0.493 371 R N 0.957 121.422 120.500 -0.059 0.000 2.128 371 R HA 0.124 4.482 4.340 0.030 0.000 0.211 371 R C -0.141 176.119 176.300 -0.066 0.000 1.067 371 R CA 0.849 56.914 56.100 -0.057 0.000 1.010 371 R CB 0.056 30.310 30.300 -0.076 0.000 0.922 371 R HN 0.610 nan 8.270 nan 0.000 0.457 372 K N 0.640 120.953 120.400 -0.144 0.000 2.376 372 K HA 0.518 4.856 4.320 0.030 0.000 0.257 372 K C -0.730 175.833 176.600 -0.062 0.000 0.939 372 K CA -0.555 55.601 56.287 -0.219 0.000 0.809 372 K CB 2.339 34.359 32.500 -0.800 0.000 1.121 372 K HN 0.150 nan 8.250 nan 0.000 0.425 373 G N 2.004 110.885 108.800 0.134 0.000 2.605 373 G HA2 0.746 4.724 3.960 0.030 0.000 0.296 373 G HA3 0.746 4.724 3.960 0.030 0.000 0.296 373 G C -1.827 173.209 174.900 0.227 0.000 1.304 373 G CA -0.685 44.490 45.100 0.124 0.000 0.941 373 G HN 0.503 nan 8.290 nan 0.000 0.475 374 L N 0.437 121.735 121.223 0.125 0.000 2.455 374 L HA 0.846 5.204 4.340 0.030 0.000 0.264 374 L C -0.510 176.394 176.870 0.057 0.000 0.968 374 L CA -0.867 54.057 54.840 0.139 0.000 0.827 374 L CB 2.025 44.211 42.059 0.210 0.000 1.317 374 L HN 0.837 nan 8.230 nan 0.000 0.407 375 A N 2.679 125.549 122.820 0.083 0.000 2.350 375 A HA 0.842 5.180 4.320 0.030 0.000 0.324 375 A C -0.644 177.006 177.584 0.110 0.000 1.118 375 A CA -0.422 51.658 52.037 0.070 0.000 0.783 375 A CB 1.888 20.928 19.000 0.066 0.000 1.236 375 A HN 0.667 nan 8.150 nan 0.000 0.457 376 T N 1.187 115.810 114.554 0.114 0.000 2.932 376 T HA 0.618 4.986 4.350 0.030 0.000 0.318 376 T C -1.731 173.040 174.700 0.117 0.000 1.265 376 T CA -0.290 61.895 62.100 0.141 0.000 1.036 376 T CB 0.536 69.527 68.868 0.205 0.000 1.209 376 T HN 0.578 nan 8.240 nan 0.000 0.484 377 L N 3.035 124.324 121.223 0.110 0.000 2.409 377 L HA 0.706 5.064 4.340 0.030 0.000 0.262 377 L C 0.343 177.265 176.870 0.086 0.000 0.992 377 L CA -0.923 53.971 54.840 0.090 0.000 0.817 377 L CB 1.822 43.937 42.059 0.094 0.000 1.350 377 L HN 0.941 nan 8.230 nan 0.000 0.411 378 C N 0.809 120.150 119.300 0.068 0.000 2.459 378 C HA 0.830 5.308 4.460 0.030 0.000 0.374 378 C C 0.003 175.044 174.990 0.086 0.000 1.241 378 C CA -0.879 58.181 59.018 0.070 0.000 2.352 378 C CB -0.207 27.567 27.740 0.057 0.000 2.490 378 C HN 0.639 nan 8.230 nan 0.000 0.583 379 I N 2.068 122.693 120.570 0.091 0.000 2.499 379 I HA 0.464 4.652 4.170 0.030 0.000 0.288 379 I C 0.974 177.154 176.117 0.105 0.000 1.048 379 I CA -0.363 60.997 61.300 0.101 0.000 1.062 379 I CB 1.469 39.528 38.000 0.098 0.000 1.238 379 I HN 1.063 nan 8.210 nan 0.000 0.426 380 G N 3.129 111.993 108.800 0.106 0.000 2.187 380 G HA2 0.291 4.270 3.960 0.030 0.000 0.239 380 G HA3 0.291 4.270 3.960 0.030 0.000 0.239 380 G C 1.032 176.006 174.900 0.124 0.000 1.200 380 G CA 0.734 45.895 45.100 0.102 0.000 0.888 380 G HN 1.306 nan 8.290 nan 0.000 0.482 381 G N 0.627 109.530 108.800 0.171 0.000 2.176 381 G HA2 0.248 4.226 3.960 0.030 0.000 0.253 381 G HA3 0.248 4.226 3.960 0.030 0.000 0.253 381 G C 1.220 176.244 174.900 0.206 0.000 0.979 381 G CA 0.849 46.115 45.100 0.277 0.000 0.641 381 G HN 2.829 nan 8.290 nan 0.000 0.530 382 G N -0.945 107.940 108.800 0.142 0.000 2.742 382 G HA2 0.141 4.119 3.960 0.030 0.000 0.257 382 G HA3 0.141 4.119 3.960 0.030 0.000 0.257 382 G C -0.161 174.787 174.900 0.080 0.000 1.143 382 G CA 0.803 45.962 45.100 0.098 0.000 1.064 382 G HN 1.190 nan 8.290 nan 0.000 0.529 383 M N -0.789 118.862 119.600 0.084 0.000 2.716 383 M HA 0.744 5.242 4.480 0.030 0.000 0.278 383 M C 0.314 176.661 176.300 0.078 0.000 1.281 383 M CA -0.381 54.965 55.300 0.078 0.000 0.814 383 M CB 2.531 35.185 32.600 0.089 0.000 1.719 383 M HN 0.704 nan 8.290 nan 0.000 0.457 384 G N 0.229 109.076 108.800 0.078 0.000 2.620 384 G HA2 0.681 4.659 3.960 0.030 0.000 0.301 384 G HA3 0.681 4.659 3.960 0.030 0.000 0.301 384 G C -2.283 172.683 174.900 0.109 0.000 1.347 384 G CA -0.554 44.597 45.100 0.085 0.000 0.971 384 G HN 0.551 nan 8.290 nan 0.000 0.488 385 V N 0.400 120.391 119.914 0.128 0.000 2.823 385 V HA 0.947 5.085 4.120 0.030 0.000 0.312 385 V C -0.519 175.675 176.094 0.167 0.000 1.072 385 V CA -0.112 62.290 62.300 0.171 0.000 0.937 385 V CB 1.807 33.741 31.823 0.184 0.000 1.013 385 V HN 1.720 nan 8.190 nan 0.000 0.430 386 A N 6.549 129.488 122.820 0.198 0.000 2.574 386 A HA 0.875 5.213 4.320 0.030 0.000 0.297 386 A C -1.193 176.516 177.584 0.208 0.000 1.062 386 A CA -0.554 51.590 52.037 0.178 0.000 0.686 386 A CB 1.984 21.079 19.000 0.157 0.000 1.285 386 A HN 1.223 nan 8.150 nan 0.000 0.403 387 M N 1.605 121.308 119.600 0.171 0.000 2.393 387 M HA 0.575 5.073 4.480 0.030 0.000 0.299 387 M C -1.732 174.635 176.300 0.112 0.000 1.103 387 M CA -0.299 55.099 55.300 0.163 0.000 0.910 387 M CB 1.626 34.309 32.600 0.138 0.000 1.659 387 M HN 0.712 nan 8.290 nan 0.000 0.445 388 C N 5.219 124.549 119.300 0.049 0.000 2.319 388 C HA 0.703 5.181 4.460 0.030 0.000 0.335 388 C C -0.382 174.623 174.990 0.024 0.000 1.274 388 C CA -0.766 58.250 59.018 -0.004 0.000 1.806 388 C CB 0.319 27.844 27.740 -0.358 0.000 2.329 388 C HN 0.618 nan 8.230 nan 0.000 0.524 389 I N 2.822 123.500 120.570 0.180 0.000 2.498 389 I HA 0.466 4.654 4.170 0.030 0.000 0.290 389 I C -0.160 176.152 176.117 0.325 0.000 1.032 389 I CA -0.260 61.144 61.300 0.172 0.000 1.073 389 I CB 1.619 39.681 38.000 0.104 0.000 1.251 389 I HN 0.726 nan 8.210 nan 0.000 0.426 390 E N 3.340 123.697 120.200 0.261 0.000 2.187 390 E HA 0.370 4.738 4.350 0.030 0.000 0.268 390 E C -0.310 176.361 176.600 0.119 0.000 0.896 390 E CA -0.500 56.055 56.400 0.259 0.000 0.766 390 E CB 1.599 31.500 29.700 0.336 0.000 1.142 390 E HN 0.655 nan 8.360 nan 0.000 0.408 391 S N 4.707 120.451 115.700 0.073 0.000 2.537 391 S HA 0.171 4.659 4.470 0.030 0.000 0.286 391 S C 0.201 174.820 174.600 0.032 0.000 1.299 391 S CA -0.425 57.793 58.200 0.030 0.000 1.067 391 S CB 0.244 63.448 63.200 0.007 0.000 0.864 391 S HN 0.461 nan 8.310 nan 0.000 0.494 392 L N 0.000 121.235 121.223 0.019 0.000 2.949 392 L HA 0.000 4.358 4.340 0.030 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.068 42.059 0.015 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502